ID: 41634

  • Chemical formula : Hf14Zr2C16
  • Empirical formula : ZrHf7C8
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Structure Information
a 0 Å α 4.65347 ◦ Crystal System 90
b 9.30854 Å β 90 ◦ Space Group
c 9.31046 Å γ 90 ◦ Density 11.831 g˙cm-3
Volume 403.301 Å3
Thermodynamic Properties
Electronic Energy -333.701 eV/atom
Cohesive Energy -8.115 eV/atom
Formation Energy eV/atom
Zero Point Energy 81.33 kJ/mol
Debye Temperature 543.4 K
Mechanical Properties
Elastic constants C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
508.26 105.23 102.06 -0.02 0.01 0.01 105.23 508.31 101.24 0.02 -0.01 0.01
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
102.06 101.24 512.17 0 0 0.01 -0.02 0.02 0 169.3 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
0.01 -0.01 0 0 168.83 0 0.01 0.01 0.01 0 0 138.65
Compliance tensor S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0021137 -0.0003682 -0.0003484 3e-07 -1e-07 -1e-07 -0.0003682 0.0021121 -0.0003441 -3e-07 2e-07 -2e-07
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0003484 -0.0003441 0.0020899 0 0 -1e-07 3e-07 -3e-07 0 0.0059065 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
-1e-07 2e-07 0 0 0.0059232 0 -1e-07 -2e-07 -1e-07 0 0 0.0072126

  • Bulk Modulus (Voigt)

    238.42 GPa

  • Poisson’s Ratio

    0.205 / Brittle

  • Transverse Wave Velocity

    3846 m/s

  • Bulk Modulus (Reuss)

    238.42 GPa

  • Pugh’s Constant (G/B)

    0.734 / Brittle

  • Longitudinal Wave Velocity

    6315 m/s

  • Bulk Modulus (Hill)

    238.42 GPa

  • Cauchy Pressure

    64.07 / Ductile

  • Super Hardness (Chen)

    25.062 GPa

  • Shear Modulus (Voigt)

    176.7 GPa

  • Born’s stability

    stable

  • Polycrystalline Hardness (xxx)

    25.573 GPa

  • Shear Modulus (Reuss)

    173.14 GPa

  • Universal Anisotropy

    0.1028

  • Single Hardness (xxx)

    26.413 GPa

  • Shear Modulus (Hill)

    174.92 GPa

  • Lame’ Parameter (ʎ)

    121.58

  • Fracture Toughness (xxx)

    3.115 MPa˙m1/2

  • Young’s Modulus

    421.65 GPa

  • Lame’ Parameter (u)

    174.96

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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