ID: SAMPLE002

  • Chemical formula : C8Zr2Ta2Ti2Nb2
  • Empirical formula : ZrTiTaNbC4
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Structure Information
a 6.37 Å α 90 ◦ Crystal System Cubic
b 6.356 Å β 90 ◦ Space Group Fm-3m
c 6.514 Å γ 90 ◦ Density 8.377 g˙cm-3
Volume 182.768 Å3
Thermodynamic Properties
Electronic Energy -161.982 eV/atom
Cohesive Energy -8.063 eV/atom
Formation Energy eV/atom
Zero Point Energy 50.5 kJ/mol
Debye Temperature 154.15 K
Mechanical Properties
Elastic constants C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32 511.32
Compliance tensor S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1 1.1

  • Bulk Modulus (Voigt)

    270.21 GPa

  • Poisson’s Ratio

    0.23 / Brittle

  • Transverse Wave Velocity

    4609 m/s

  • Bulk Modulus (Reuss)

    270.19 GPa

  • Pugh’s Constant (G/B)

    0.619 / Brittle

  • Longitudinal Wave Velocity

    7784 m/s

  • Bulk Modulus (Hill)

    270.2 GPa

  • Cauchy Pressure

    -34.1 / Ductile

  • Super Hardness (Chen)

    34.1 GPa

  • Shear Modulus (Voigt)

    151.13 GPa

  • Born’s stability

    Stable

  • Polycrystalline Hardness (xxx)

    15.15 GPa

  • Shear Modulus (Reuss)

    151.14 GPa

  • Universal Anisotropy

    3.42

  • Single Hardness (xxx)

    15.15 GPa

  • Shear Modulus (Hill)

    151.14 GPa

  • Lame’ Parameter (ʎ)

    151.54

  • Fracture Toughness (xxx)

    3.21 MPa˙m1/2

  • Young’s Modulus

    425.15 GPa

  • Lame’ Parameter (u)

    177.89

Thermal Properties
Minimum Thermal Conductivity 2.869 [W/mK]
Melting Point 2738.78 [K]
Thermal Expansion (300 K) [10-6/K] 7.5157
Thermal Expansion (1000 K) [10-6/K] 0 [10-6/K]
Electronic Properties
Bader’s charge 0
Net charge 0
Band gap
band_gap_image
DOS
dos_image