ID: 41633

  • Chemical formula : Hf15Zr1C16
  • Empirical formula : ZrHf15C16
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Structure Information
a 0 Å α 4.64952 ◦ Crystal System 90
b 9.30178 Å β 90 ◦ Space Group
c 9.30178 Å γ 90 ◦ Density 12.221 g˙cm-3
Volume 402.291 Å3
Thermodynamic Properties
Electronic Energy -335.311 eV/atom
Cohesive Energy -8.126 eV/atom
Formation Energy eV/atom
Zero Point Energy 160.13 kJ/mol
Debye Temperature 535 K
Mechanical Properties
Elastic constants C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
508.4 106.59 104.04 0.01 -1.95 -0.29 106.59 508.45 104.07 0 1.45 -0.29
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
104.04 104.07 510.88 0.01 -0.27 -0.29 0.01 0 0.01 169.95 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
-1.95 1.45 -0.27 0 170.07 0 -0.29 -0.29 -0.29 0 0 138.18
Compliance tensor S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0021177 -0.0003712 -0.0003556 -2e-07 2.69e-05 3e-06 -0.0003712 0.0021175 -0.0003557 1e-07 -2.29e-05 3e-06
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0003556 -0.0003557 0.0021023 0 2.3e-06 3e-06 -2e-07 1e-07 0 0.005884 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
2.69e-05 -2.29e-05 2.3e-06 0 0.0058803 0 3e-06 3e-06 3e-06 0 0 0.0072367

  • Bulk Modulus (Voigt)

    239.68 GPa

  • Poisson’s Ratio

    0.207 / Brittle

  • Transverse Wave Velocity

    3782 m/s

  • Bulk Modulus (Reuss)

    239.68 GPa

  • Pugh’s Constant (G/B)

    0.729 / Brittle

  • Longitudinal Wave Velocity

    6220 m/s

  • Bulk Modulus (Hill)

    239.68 GPa

  • Cauchy Pressure

    63.36 / Ductile

  • Super Hardness (Chen)

    24.854 GPa

  • Shear Modulus (Voigt)

    176.51 GPa

  • Born’s stability

    stable

  • Polycrystalline Hardness (xxx)

    25.332 GPa

  • Shear Modulus (Reuss)

    173.04 GPa

  • Universal Anisotropy

    0.1003

  • Single Hardness (xxx)

    26.392 GPa

  • Shear Modulus (Hill)

    174.78 GPa

  • Lame’ Parameter (ʎ)

    123.44

  • Fracture Toughness (xxx)

    3.121 MPa˙m1/2

  • Young’s Modulus

    421.8 GPa

  • Lame’ Parameter (u)

    174.73

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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