ID: MAX15353

  • Chemical formula : Ti16Al8O6N2
  • Empirical formula : Ti8Al4NO3
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Structure Information
a (Å) 6.06738 α (º) 90 Crystal System Cubic
b (Å) 6.06697 β (º) 90 Space Group Fm-3m
c (Å) 14.0535 γ (º) 90 Density(g/cm3) 4.099
Volume(Å3) 447.999
Thermodynamic Properties
Electronic Energy (eV) -245.864
Cohesive Energy (eV/atom) -5.933
Formation Energy (eV/atom)
Zero Point Energy (kJ/mol) 93.84
Debye Temperature (K) 627

  • Bulk Modulus (Voigt) (GPa)

    114.37

  • Poisson’s Ratio

    0.19

  • Transverse Wave Velocity (m/s)

    4489

  • Bulk Modulus (Reuss) (GPa)

    113.65

  • Pugh’s Constant (G/B)

    0.781

  • Longitudinal Wave Velocity (m/s)

    7257

  • Bulk Modulus (Hill) (GPa)

    114.01

  • Cauchy Pressure (GPa)

    57.72

  • Super Hardness (Chen) (GPa)

    16.675

  • Shear Modulus (Voigt) (GPa)

    89.63

  • Born’s stability

    stable

  • Polycrystalline Hardness (GPa)

    17.7

  • Shear Modulus (Reuss) (GPa)

    88.47

  • Universal Anisotropy

    0.0719

  • Single Hardness (GPa)

    13.447

  • Shear Modulus (Hill) (GPa)

    89.05

  • Lame’ Parameter (ʎ) (GPa)

    54.58

  • Fracture Toughness (MPa·m1/2)

    1.564

  • Young’s Modulus (GPa)

    211.96

  • Lame’ Parameter (u) (GPa)

    89.06

Mechanical Properties
Elastic constants (GPa) C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
222.99 37.14 70.62 -0.01 0 0 37.14 223.04 70.39 -0.01 0 0
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
70.62 70.39 227 -0.01 0 0 -0.01 -0.01 -0.01 94.86 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
0 0 0 0 94.81 0 0 0 0 0 0 93.5
Compliance tensor (1/GPa) S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0050033 -0.000379 -0.0014389 5e-07 0 1e-07 -0.000379 0.0049986 -0.001432 5e-07 0 0
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0014389 -0.001432 0.0052969 2e-07 0 1e-07 5e-07 5e-07 2e-07 0.0105417 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
0 0 0 0 0.0105478 0 1e-07 0 1e-07 0 0 0.0106957
Thermal Properties
Minimum Thermal Conductivity (W/mK) 0
Melting Point (K) 0
Thermal Expansion (T1) (×10 -6K-1) 0
Thermal Expansion (T2) (×10 -6K-1) 0
Electronic Properties
Bader’s charge 0
Net charge 0