ID: 41636

  • Chemical formula : Hf12Zr4C16
  • Empirical formula : ZrHf3C4
No Image

Export

Structure Information
a 0 Å α 4.66072 ◦ Crystal System 90
b 9.3265 Å β 90 ◦ Space Group
c 9.32494 Å γ 90 ◦ Density 11.057 g˙cm-3
Volume 405.338 Å3
Thermodynamic Properties
Electronic Energy -330.501 eV/atom
Cohesive Energy -8.093 eV/atom
Formation Energy eV/atom
Zero Point Energy 41.9 kJ/mol
Debye Temperature 559.9 K
Mechanical Properties
Elastic constants C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
501.64 101.67 99.61 -0.04 -0.01 0.26 101.67 507.68 103.86 -0.05 0 0.27
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
99.61 103.86 505.8 -0.04 0 0.29 -0.04 -0.05 -0.04 169.04 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
-0.01 0 0 0 167.4 0 0.26 0.27 0.29 0 0 139.47
Compliance tensor S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0021347 -0.0003565 -0.0003472 3e-07 1e-07 -2.6e-06 -0.0003565 0.0021156 -0.0003642 5e-07 -1e-07 -2.7e-06
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0003472 -0.0003642 0.0021202 3e-07 0 -3.1e-06 3e-07 5e-07 3e-07 0.0059159 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
1e-07 -1e-07 0 0 0.0059738 0 -2.6e-06 -2.7e-06 -3.1e-06 0 0 0.0071698

  • Bulk Modulus (Voigt)

    236.15 GPa

  • Poisson’s Ratio

    0.204 / Brittle

  • Transverse Wave Velocity

    3970 m/s

  • Bulk Modulus (Reuss)

    236.14 GPa

  • Pugh’s Constant (G/B)

    0.738 / Brittle

  • Longitudinal Wave Velocity

    6510 m/s

  • Bulk Modulus (Hill)

    236.15 GPa

  • Cauchy Pressure

    67.37 / Ductile

  • Super Hardness (Chen)

    25.144 GPa

  • Shear Modulus (Voigt)

    175.85 GPa

  • Born’s stability

    stable

  • Polycrystalline Hardness (xxx)

    25.686 GPa

  • Shear Modulus (Reuss)

    172.55 GPa

  • Universal Anisotropy

    0.0957

  • Single Hardness (xxx)

    26.304 GPa

  • Shear Modulus (Hill)

    174.2 GPa

  • Lame’ Parameter (ʎ)

    120.05

  • Fracture Toughness (xxx)

    3.097 MPa˙m1/2

  • Young’s Modulus

    419.45 GPa

  • Lame’ Parameter (u)

    174.19

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
No Image
DOS
No Image