ID: 36619

  • Chemical formula : Hf8Zr8C16
  • Empirical formula : ZrHfC2
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Structure Information
a 0 Å α 4.67756 ◦ Crystal System 89.940167
b 9.35916 Å β 90 ◦ Space Group
c 9.35806 Å γ 90 ◦ Density 9.525 g˙cm-3
Volume 409.677 Å3
Thermodynamic Properties
Electronic Energy -323.979 eV/atom
Cohesive Energy -8.045 eV/atom
Formation Energy eV/atom
Zero Point Energy 22.66 kJ/mol
Debye Temperature 605.7 K
Mechanical Properties
Elastic constants C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
491.88 99.89 99.99 0 0 -0.16 99.89 492.24 100.95 0 0 -0.39
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
99.99 100.95 492.54 0 0 -0.53 0 0 0 165.29 0.87 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
0 0 0 0.87 165.86 0 -0.16 -0.39 -0.53 0 0 165.96
Compliance tensor S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0021824 -0.0003674 -0.0003677 0 0 1e-07 -0.0003674 0.0021825 -0.0003728 0 0 3.6e-06
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0003677 -0.0003728 0.0021814 0 0 5.7e-06 0 0 0 0.00605 -3.16e-05 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
0 0 0 -3.16e-05 0.0060293 0 1e-07 3.6e-06 5.7e-06 0 0 0.0060256

  • Bulk Modulus (Voigt)

    230.92 GPa

  • Poisson’s Ratio

    0.194 / Brittle

  • Transverse Wave Velocity

    4313 m/s

  • Bulk Modulus (Reuss)

    230.92 GPa

  • Pugh’s Constant (G/B)

    0.767 / Brittle

  • Longitudinal Wave Velocity

    7003 m/s

  • Bulk Modulus (Hill)

    230.92 GPa

  • Cauchy Pressure

    65.4 / Ductile

  • Super Hardness (Chen)

    26.591 GPa

  • Shear Modulus (Voigt)

    177.81 GPa

  • Born’s stability

    stable

  • Polycrystalline Hardness (xxx)

    27.311 GPa

  • Shear Modulus (Reuss)

    176.61 GPa

  • Universal Anisotropy

    0.034

  • Single Hardness (xxx)

    26.759 GPa

  • Shear Modulus (Hill)

    177.21 GPa

  • Lame’ Parameter (ʎ)

    112.39

  • Fracture Toughness (xxx)

    3.094 MPa˙m1/2

  • Young’s Modulus

    423.34 GPa

  • Lame’ Parameter (u)

    177.28

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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