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  • Empirical formula :
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Structure Information
a (Å) α (º) Crystal System
b (Å) β (º) Space Group
c (Å) γ (º) Density(g/cm3)
Volume(Å3)
Thermodynamic Properties
Electronic Energy (eV)
Cohesive Energy (eV/atom)
Formation Energy (eV/atom)
Zero Point Energy (kJ/mol)
Debye Temperature (K)
Mechanical Properties
Elastic constants (GPa) C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
Compliance tensor (1/GPa) S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66

  • Bulk Modulus (Voigt) (GPa)

  • Poisson’s Ratio

  • Transverse Wave Velocity (m/s)

  • Bulk Modulus (Reuss) (GPa)

  • Pugh’s Constant (G/B)

  • Longitudinal Wave Velocity (m/s)

  • Bulk Modulus (Hill) (GPa)

  • Cauchy Pressure (GPa)

  • Super Hardness (Chen) (GPa)

  • Shear Modulus (Voigt) (GPa)

  • Born’s stability

  • Polycrystalline Hardness (GPa)

  • Shear Modulus (Reuss) (GPa)

  • Universal Anisotropy

  • Single Hardness (GPa)

  • Shear Modulus (Hill) (GPa)

  • Lame’ Parameter (ʎ) (GPa)

  • Fracture Toughness (MPa·m1/2)

  • Young’s Modulus (GPa)

  • Lame’ Parameter (u) (GPa)

Thermal Properties
Minimum Thermal Conductivity (W/mK)
Melting Point (K)
Thermal Expansion (T1) (×10 -6K-1)
Thermal Expansion (T2) (×10 -6K-1)
Electronic Properties
Bader’s charge
Net charge