ID: SSUEEE-1

  • 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
0 0 0 0 0 0 0 0 0 0 0 0
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
0 0 0 0 0 0 0 0 0 0 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
0 0 0 0 0 0 0 0 0 0 0 0
Compliance tensor S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0 0 0 0 0 0 0 0 0 0 0 0
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
0 0 0 0 0 0 0 0 0 0 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
0 0 0 0 0 0 0 0 0 0 0 0

  • 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)

    0 GPa

  • Born’s stability

  • Polycrystalline Hardness (xxx)

    0 GPa

  • Shear Modulus (Reuss)

    0 GPa

  • Universal Anisotropy

    0

  • Single Hardness (xxx)

    0 GPa

  • Shear Modulus (Hill)

    0 GPa

  • Lame’ Parameter (ʎ)

    0

  • Fracture Toughness (xxx)

    0 MPa˙m1/2

  • Young’s Modulus

    0 GPa

  • Lame’ Parameter (u)

    0

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