ID: 36636

  • Chemical formula : Hf11Zr5C16
  • Empirical formula : Zr5Hf11C16
No Image

Export

Structure Information
a 0 Å α 4.66652 ◦ Crystal System 89.955027
b 9.3333 Å β 90 ◦ Space Group
c 9.33411 Å γ 90 ◦ Density 10.668 g˙cm-3
Volume 406.538 Å3
Thermodynamic Properties
Electronic Energy -328.735 eV/atom
Cohesive Energy -8.076 eV/atom
Formation Energy eV/atom
Zero Point Energy 173.87 kJ/mol
Debye Temperature 580.9 K
Mechanical Properties
Elastic constants C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
502.03 100.93 100.12 0 0 -0.27 100.93 502.04 99.41 0 0 0.08
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
100.12 99.41 502.75 0 0 -0.61 0 0 0 170.33 0.76 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
0 0 0 0.76 169.74 0 -0.27 0.08 -0.61 0 0 169.57
Compliance tensor S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0021347 -0.000359 -0.0003541 0 0 2.2e-06 -0.000359 0.0021334 -0.0003503 0 0 -2.8e-06
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0003541 -0.0003503 0.0021289 0 0 7.2e-06 0 0 0 0.005871 -2.61e-05 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
0 0 0 -2.61e-05 0.0058915 0 2.2e-06 -2.8e-06 7.2e-06 0 0 0.0058972

  • Bulk Modulus (Voigt)

    234.19 GPa

  • Poisson’s Ratio

    0.192 / Brittle

  • Transverse Wave Velocity

    4127 m/s

  • Bulk Modulus (Reuss)

    234.19 GPa

  • Pugh’s Constant (G/B)

    0.776 / Brittle

  • Longitudinal Wave Velocity

    6683 m/s

  • Bulk Modulus (Hill)

    234.19 GPa

  • Cauchy Pressure

    69.4 / Ductile

  • Super Hardness (Chen)

    27.431 GPa

  • Shear Modulus (Voigt)

    182.35 GPa

  • Born’s stability

    stable

  • Polycrystalline Hardness (xxx)

    28.184 GPa

  • Shear Modulus (Reuss)

    181.11 GPa

  • Universal Anisotropy

    0.0342

  • Single Hardness (xxx)

    27.441 GPa

  • Shear Modulus (Hill)

    181.73 GPa

  • Lame’ Parameter (ʎ)

    113.26

  • Fracture Toughness (xxx)

    3.151 MPa˙m1/2

  • Young’s Modulus

    433.16 GPa

  • Lame’ Parameter (u)

    181.69

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