ID: MAX15351

  • Chemical formula : Ti16Al8O6N2
  • Empirical formula : Ti8Al4NO3
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Structure Information
a (Å) 5.99636 α (º) 90 Crystal System Cubic
b (Å) 5.9958 β (º) 90 Space Group Fm-3m
c (Å) 13.8927 γ (º) 90 Density(g/cm3) 4.246
Volume(Å3) 432.552
Thermodynamic Properties
Electronic Energy (eV) -246.461
Cohesive Energy (eV/atom) -5.951
Formation Energy (eV/atom)
Zero Point Energy (kJ/mol) 99.44
Debye Temperature (K) 664.4

  • Bulk Modulus (Voigt) (GPa)

    134.32

  • Poisson’s Ratio

    0.202

  • Transverse Wave Velocity (m/s)

    4765

  • Bulk Modulus (Reuss) (GPa)

    133.37

  • Pugh’s Constant (G/B)

    0.743

  • Longitudinal Wave Velocity (m/s)

    7800

  • Bulk Modulus (Hill) (GPa)

    133.84

  • Cauchy Pressure (GPa)

    61.08

  • Super Hardness (Chen) (GPa)

    17.035

  • Shear Modulus (Voigt) (GPa)

    100.23

  • Born’s stability

    stable

  • Polycrystalline Hardness (GPa)

    17.827

  • Shear Modulus (Reuss) (GPa)

    98.63

  • Universal Anisotropy

    0.0882

  • Single Hardness (GPa)

    15.014

  • Shear Modulus (Hill) (GPa)

    99.43

  • Lame’ Parameter (ʎ) (GPa)

    67.42

  • Fracture Toughness (MPa·m1/2)

    1.78

  • Young’s Modulus (GPa)

    239.09

  • Lame’ Parameter (u) (GPa)

    99.46

Mechanical Properties
Elastic constants (GPa) C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
253.58 46.86 86.78 -0.08 0.06 -0.02 46.86 254.84 86.97 -0.08 0.06 -0.02
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
86.78 86.97 259.25 -0.1 0.06 -0.01 -0.08 -0.08 -0.1 107.94 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
0.06 0.06 0.06 0 107.97 0 -0.02 -0.02 -0.01 0 0 102.88
Compliance tensor (1/GPa) S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0044816 -0.0003526 -0.0013818 1.9e-06 -1.6e-06 7e-07 -0.0003526 0.0044589 -0.0013777 1.7e-06 -1.6e-06 7e-07
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0013818 -0.0013777 0.0047819 2.2e-06 -9e-07 -1e-07 1.9e-06 1.7e-06 2.2e-06 0.0092644 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
-1.6e-06 -1.6e-06 -9e-07 0 0.009262 0 7e-07 7e-07 -1e-07 0 0 0.0097197
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