ID: MAX15345

  • Chemical formula : Ti16Al8O6N2
  • Empirical formula : Ti8Al4NO3
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Structure Information
a (Å) 5.83296 α (º) 90 Crystal System Cubic
b (Å) 5.83266 β (º) 90 Space Group Fm-3m
c (Å) 13.5459 γ (º) 90 Density(g/cm3) 4.601
Volume(Å3) 399.104
Thermodynamic Properties
Electronic Energy (eV) -246.038
Cohesive Energy (eV/atom) -5.938
Formation Energy (eV/atom)
Zero Point Energy (kJ/mol) 110.8
Debye Temperature (K) 740.3

  • Bulk Modulus (Voigt) (GPa)

    188.46

  • Poisson’s Ratio

    0.232

  • Transverse Wave Velocity (m/s)

    5286

  • Bulk Modulus (Reuss) (GPa)

    187.24

  • Pugh’s Constant (G/B)

    0.654

  • Longitudinal Wave Velocity (m/s)

    8944

  • Bulk Modulus (Hill) (GPa)

    187.85

  • Cauchy Pressure (GPa)

    55.9

  • Super Hardness (Chen) (GPa)

    17.108

  • Shear Modulus (Voigt) (GPa)

    124.24

  • Born’s stability

    stable

  • Polycrystalline Hardness (GPa)

    17.295

  • Shear Modulus (Reuss) (GPa)

    121.32

  • Universal Anisotropy

    0.1269

  • Single Hardness (GPa)

    18.54

  • Shear Modulus (Hill) (GPa)

    122.78

  • Lame’ Parameter (ʎ) (GPa)

    106.26

  • Fracture Toughness (MPa·m1/2)

    2.313

  • Young’s Modulus (GPa)

    302.44

  • Lame’ Parameter (u) (GPa)

    122.74

Mechanical Properties
Elastic constants (GPa) C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
328.13 86.02 131.66 -0.22 -0.03 -0.04 86.02 330.16 131.59 -0.22 -0.04 -0.02
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
131.66 131.59 339.34 -0.18 -0.04 -0.02 -0.22 -0.22 -0.18 141.92 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
-0.03 -0.04 -0.04 0 142.01 0 -0.04 -0.02 -0.02 0 0 121.14
Compliance tensor (1/GPa) S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0036675 -0.0004593 -0.0012449 3.3e-06 4e-07 9e-07 -0.0004593 0.0036401 -0.0012333 3.4e-06 5e-07 4e-07
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0012449 -0.0012333 0.0039082 1.2e-06 4e-07 -1e-07 3.3e-06 3.4e-06 1.2e-06 0.0070462 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
4e-07 5e-07 4e-07 0 0.0070418 1e-07 9e-07 4e-07 -1e-07 0 1e-07 0.0082546
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