ID: 41653

  • Chemical formula : Hf10Zr6C16
  • Empirical formula : Zr3Hf5C8
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Structure Information
a 0 Å α 4.66955 ◦ Crystal System 90.039066
b 9.34139 Å β 90 ◦ Space Group
c 9.34108 Å γ 90 ◦ Density 10.288 g˙cm-3
Volume 407.458 Å3
Thermodynamic Properties
Electronic Energy -327.313 eV/atom
Cohesive Energy -8.071 eV/atom
Formation Energy eV/atom
Zero Point Energy 85.65 kJ/mol
Debye Temperature 572.3 K
Mechanical Properties
Elastic constants C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
495.16 105.12 104.52 0 -0.01 0.69 105.12 495.55 99.23 0 -0.01 0.29
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
104.52 99.23 498.68 -0.01 -0.01 -0.02 0 0 -0.01 164.64 0.76 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
-0.01 -0.01 -0.01 0.76 164.44 0 0.69 0.29 -0.02 0 0 134.61
Compliance tensor S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.002182 -0.0003867 -0.0003804 0 1e-07 -1.04e-05 -0.0003867 0.0021702 -0.0003508 0 1e-07 -2.8e-06
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0003804 -0.0003508 0.0021548 1e-07 1e-07 3e-06 0 0 1e-07 0.0060738 -2.79e-05 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
1e-07 1e-07 1e-07 -2.79e-05 0.0060813 0 -1.04e-05 -2.8e-06 3e-06 0 0 0.0074287

  • Bulk Modulus (Voigt)

    234.13 GPa

  • Poisson’s Ratio

    0.208 / Brittle

  • Transverse Wave Velocity

    4063 m/s

  • Bulk Modulus (Reuss)

    234.12 GPa

  • Pugh’s Constant (G/B)

    0.725 / Brittle

  • Longitudinal Wave Velocity

    6691 m/s

  • Bulk Modulus (Hill)

    234.12 GPa

  • Cauchy Pressure

    59.52 / Ductile

  • Super Hardness (Chen)

    24.193 GPa

  • Shear Modulus (Voigt)

    171.44 GPa

  • Born’s stability

    stable

  • Polycrystalline Hardness (xxx)

    24.674 GPa

  • Shear Modulus (Reuss)

    168.07 GPa

  • Universal Anisotropy

    0.1003

  • Single Hardness (xxx)

    25.632 GPa

  • Shear Modulus (Hill)

    169.75 GPa

  • Lame’ Parameter (ʎ)

    120.92

  • Fracture Toughness (xxx)

    3.046 MPa˙m1/2

  • Young’s Modulus

    410.13 GPa

  • Lame’ Parameter (u)

    169.76

Thermal Properties
Minimum Thermal Conductivity 0 [W/mK]
Melting Point 0 [K]
Thermal Expansion (300 K) [10-6/K] 0
Thermal Expansion (1000 K) [10-6/K] 0 [10-6/K]
Electronic Properties
Bader’s charge 0
Net charge 0
Band gap
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DOS
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