ID: MAX15354

  • Chemical formula : Ti16Al8O6N2
  • Empirical formula : Ti8Al4NO3
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Structure Information
a (Å) 6.03139 α (º) 90 Crystal System Cubic
b (Å) 6.03099 β (º) 90 Space Group Fm-3m
c (Å) 13.975 γ (º) 90 Density(g/cm3) 4.172
Volume(Å3) 440.23
Thermodynamic Properties
Electronic Energy (eV) -246.217
Cohesive Energy (eV/atom) -5.944
Formation Energy (eV/atom)
Zero Point Energy (kJ/mol) 96.84
Debye Temperature (K) 647.1

  • Bulk Modulus (Voigt) (GPa)

    123.96

  • Poisson’s Ratio

    0.195

  • Transverse Wave Velocity (m/s)

    4639

  • Bulk Modulus (Reuss) (GPa)

    123.18

  • Pugh’s Constant (G/B)

    0.765

  • Longitudinal Wave Velocity (m/s)

    7537

  • Bulk Modulus (Hill) (GPa)

    123.57

  • Cauchy Pressure (GPa)

    59.54

  • Super Hardness (Chen) (GPa)

    16.993

  • Shear Modulus (Voigt) (GPa)

    95.24

  • Born’s stability

    stable

  • Polycrystalline Hardness (GPa)

    17.926

  • Shear Modulus (Reuss) (GPa)

    93.87

  • Universal Anisotropy

    0.0793

  • Single Hardness (GPa)

    14.277

  • Shear Modulus (Hill) (GPa)

    94.55

  • Lame’ Parameter (ʎ) (GPa)

    60.46

  • Fracture Toughness (MPa·m1/2)

    1.673

  • Young’s Modulus (GPa)

    226.01

  • Lame’ Parameter (u) (GPa)

    94.56

Mechanical Properties
Elastic constants (GPa) C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
238.69 41.73 78.28 0.06 -0.06 0.02 41.73 238.93 77.82 0.06 -0.06 0.03
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
78.28 77.82 242.36 0.07 -0.06 0.04 0.06 0.06 0.07 101.27 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
-0.06 -0.06 -0.06 0 101.34 0 0.02 0.03 0.04 0 0 99.53
Compliance tensor (1/GPa) S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0047145 -0.0003658 -0.0014053 -1.6e-06 1.9e-06 -5e-07 -0.0003658 0.0047025 -0.0013918 -1.6e-06 1.8e-06 -5e-07
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0014053 -0.0013918 0.0050269 -1.8e-06 1.2e-06 -1.3e-06 -1.6e-06 -1.6e-06 -1.8e-06 0.0098747 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
1.9e-06 1.8e-06 1.2e-06 0 0.0098681 0 -5e-07 -5e-07 -1.3e-06 0 0 0.010047
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