ID: MAX15350

  • Chemical formula : Ti16Al8O6N2
  • Empirical formula : Ti8Al4NO3
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Structure Information
a (Å) 5.95368 α (º) 90 Crystal System Cubic
b (Å) 5.95329 β (º) 90 Space Group Fm-3m
c (Å) 13.8039 γ (º) 90 Density(g/cm3) 4.334
Volume(Å3) 423.708
Thermodynamic Properties
Electronic Energy (eV) -246.602
Cohesive Energy (eV/atom) -5.956
Formation Energy (eV/atom)
Zero Point Energy (kJ/mol) 102.64
Debye Temperature (K) 685.8

  • Bulk Modulus (Voigt) (GPa)

    146.98

  • Poisson’s Ratio

    0.209

  • Transverse Wave Velocity (m/s)

    4918

  • Bulk Modulus (Reuss) (GPa)

    145.95

  • Pugh’s Constant (G/B)

    0.722

  • Longitudinal Wave Velocity (m/s)

    8109

  • Bulk Modulus (Hill) (GPa)

    146.47

  • Cauchy Pressure (GPa)

    61.65

  • Super Hardness (Chen) (GPa)

    17.219

  • Shear Modulus (Voigt) (GPa)

    106.67

  • Born’s stability

    stable

  • Polycrystalline Hardness (GPa)

    17.875

  • Shear Modulus (Reuss) (GPa)

    104.75

  • Universal Anisotropy

    0.0987

  • Single Hardness (GPa)

    15.962

  • Shear Modulus (Hill) (GPa)

    105.71

  • Lame’ Parameter (ʎ) (GPa)

    75.93

  • Fracture Toughness (MPa·m1/2)

    1.914

  • Young’s Modulus (GPa)

    255.64

  • Lame’ Parameter (u) (GPa)

    105.72

Mechanical Properties
Elastic constants (GPa) C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
272.6 54.46 97.3 -0.07 -0.05 0 54.46 273.79 97.38 -0.06 -0.05 0
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
97.3 97.38 278.17 -0.07 -0.06 0 -0.07 -0.06 -0.07 116.11 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
-0.05 -0.05 -0.06 0 116.15 0 0 0 0 0 0 109.3
Compliance tensor (1/GPa) S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0042224 -0.0003594 -0.0013511 1.5e-06 1.1e-06 1e-07 -0.0003594 0.0042024 -0.0013454 1.4e-06 1e-06 1e-07
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0013511 -0.0013454 0.0045385 1.1e-06 1e-06 1e-07 1.5e-06 1.4e-06 1.1e-06 0.0086126 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
1.1e-06 1e-06 1e-06 0 0.0086097 0 1e-07 1e-07 1e-07 0 0 0.0091493
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