ID: MAX15349

  • Chemical formula : Ti16Al8O6N2
  • Empirical formula : Ti8Al4NO3
No Image

Export

Structure Information
a (Å) 5.91732 α (º) 90 Crystal System Cubic
b (Å) 5.91692 β (º) 90 Space Group Fm-3m
c (Å) 13.7273 γ (º) 90 Density(g/cm3) 4.412
Volume(Å3) 416.223
Thermodynamic Properties
Electronic Energy (eV) -246.589
Cohesive Energy (eV/atom) -5.955
Formation Energy (eV/atom)
Zero Point Energy (kJ/mol) 105.04
Debye Temperature (K) 701.8

  • Bulk Modulus (Voigt) (GPa)

    158.65

  • Poisson’s Ratio

    0.216

  • Transverse Wave Velocity (m/s)

    5028

  • Bulk Modulus (Reuss) (GPa)

    157.54

  • Pugh’s Constant (G/B)

    0.699

  • Longitudinal Wave Velocity (m/s)

    8359

  • Bulk Modulus (Hill) (GPa)

    158.09

  • Cauchy Pressure (GPa)

    61.45

  • Super Hardness (Chen) (GPa)

    17.129

  • Shear Modulus (Voigt) (GPa)

    111.61

  • Born’s stability

    stable

  • Polycrystalline Hardness (GPa)

    17.63

  • Shear Modulus (Reuss) (GPa)

    109.45

  • Universal Anisotropy

    0.1057

  • Single Hardness (GPa)

    16.69

  • Shear Modulus (Hill) (GPa)

    110.53

  • Lame’ Parameter (ʎ) (GPa)

    84.1

  • Fracture Toughness (MPa·m1/2)

    2.027

  • Young’s Modulus (GPa)

    268.92

  • Lame’ Parameter (u) (GPa)

    110.58

Mechanical Properties
Elastic constants (GPa) C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
290.28 62.05 106.87 -0.15 -0.06 -0.01 62.05 289.85 107.02 -0.16 -0.06 0
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
106.87 107.02 295.8 -0.13 -0.08 0 -0.15 -0.16 -0.13 123.5 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
-0.06 -0.06 -0.08 0 123.55 0 -0.01 0 0 0 0 111
Compliance tensor (1/GPa) S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0040083 -0.0003733 -0.0013131 3.1e-06 1e-06 1e-07 -0.0003733 0.0040167 -0.0013183 3.3e-06 9e-07 1e-07
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0013131 -0.0013183 0.004332 1.3e-06 1.4e-06 0 3.1e-06 3.3e-06 1.3e-06 0.008097 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
1e-06 9e-07 1.4e-06 0 0.0080939 0 1e-07 1e-07 0 0 0 0.009009
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