ID: MAX15346

  • Chemical formula : Ti16Al8O6N2
  • Empirical formula : Ti8Al4NO3
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Structure Information
a (Å) 5.87513 α (º) 90 Crystal System Cubic
b (Å) 5.87472 β (º) 90 Space Group Fm-3m
c (Å) 13.6368 γ (º) 90 Density(g/cm3) 4.506
Volume(Å3) 407.603
Thermodynamic Properties
Electronic Energy (eV) -246.408
Cohesive Energy (eV/atom) -5.95
Formation Energy (eV/atom)
Zero Point Energy (kJ/mol) 107.89
Debye Temperature (K) 720.9

  • Bulk Modulus (Voigt) (GPa)

    173.13

  • Poisson’s Ratio

    0.224

  • Transverse Wave Velocity (m/s)

    5157

  • Bulk Modulus (Reuss) (GPa)

    171.99

  • Pugh’s Constant (G/B)

    0.675

  • Longitudinal Wave Velocity (m/s)

    8652

  • Bulk Modulus (Hill) (GPa)

    172.56

  • Cauchy Pressure (GPa)

    58.43

  • Super Hardness (Chen) (GPa)

    17.085

  • Shear Modulus (Voigt) (GPa)

    117.71

  • Born’s stability

    stable

  • Polycrystalline Hardness (GPa)

    17.421

  • Shear Modulus (Reuss) (GPa)

    115.24

  • Universal Anisotropy

    0.1138

  • Single Hardness (GPa)

    17.588

  • Shear Modulus (Hill) (GPa)

    116.48

  • Lame’ Parameter (ʎ) (GPa)

    94.57

  • Fracture Toughness (MPa·m1/2)

    2.167

  • Young’s Modulus (GPa)

    285.25

  • Lame’ Parameter (u) (GPa)

    116.52

Mechanical Properties
Elastic constants (GPa) C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
307.54 74.02 118.85 -0.01 -0.12 0.01 74.02 310.45 118.71 -0.02 -0.12 0.01
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
118.85 118.71 317.03 -0.02 -0.13 0.01 -0.01 -0.02 -0.02 132.45 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
-0.12 -0.12 -0.13 0 132.5 0 0.01 0.01 0.01 0 0 115.81
Compliance tensor (1/GPa) S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0038505 -0.0004273 -0.0012835 2e-07 1.8e-06 -2e-07 -0.0004273 0.0038068 -0.0012652 3e-07 1.8e-06 -2e-07
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0012835 -0.0012652 0.0041092 3e-07 1.8e-06 0 2e-07 3e-07 3e-07 0.0075498 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
1.8e-06 1.8e-06 1.8e-06 0 0.0075473 0 -2e-07 -2e-07 0 0 0 0.0086347
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