ID: MAX15344

  • Chemical formula : Ti16Al8O6N2
  • Empirical formula : Ti8Al4NO3
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Structure Information
a (Å) 5.79097 α (º) 90 Crystal System Cubic
b (Å) 5.79035 β (º) 90 Space Group Fm-3m
c (Å) 13.4554 γ (º) 90 Density(g/cm3) 4.7
Volume(Å3) 390.723
Thermodynamic Properties
Electronic Energy (eV) -245.464
Cohesive Energy (eV/atom) -5.92
Formation Energy (eV/atom)
Zero Point Energy (kJ/mol) 113.24
Debye Temperature (K) 756.6

  • Bulk Modulus (Voigt) (GPa)

    204.91

  • Poisson’s Ratio

    0.241

  • Transverse Wave Velocity (m/s)

    5388

  • Bulk Modulus (Reuss) (GPa)

    203.69

  • Pugh’s Constant (G/B)

    0.628

  • Longitudinal Wave Velocity (m/s)

    9218

  • Bulk Modulus (Hill) (GPa)

    204.3

  • Cauchy Pressure (GPa)

    52.69

  • Super Hardness (Chen) (GPa)

    16.844

  • Shear Modulus (Voigt) (GPa)

    130.1

  • Born’s stability

    stable

  • Polycrystalline Hardness (GPa)

    16.85

  • Shear Modulus (Reuss) (GPa)

    126.31

  • Universal Anisotropy

    0.156

  • Single Hardness (GPa)

    19.358

  • Shear Modulus (Hill) (GPa)

    128.2

  • Lame’ Parameter (ʎ) (GPa)

    119.24

  • Fracture Toughness (MPa·m1/2)

    2.456

  • Young’s Modulus (GPa)

    318.06

  • Lame’ Parameter (u) (GPa)

    128.15

Mechanical Properties
Elastic constants (GPa) C11 C12 C13 C14 C15 C16 C21 C22 C23 C24 C25 C26
351.44 99.28 145.82 -0.03 -0.01 -0.11 99.28 348.43 147.63 -0.03 -0.01 -0.06
C31 C32 C33 C34 C35 C36 C41 C42 C43 C44 C45 C46
145.82 147.63 358.85 -0.03 0 -0.01 -0.03 -0.03 -0.03 151.97 0 0
C51 C52 C53 C54 C55 C56 C61 C62 C63 C64 C65 C66
-0.01 -0.01 0 0 152.41 0 -0.11 -0.06 -0.01 0 0 124.1
Compliance tensor (1/GPa) S11 S12 S13 S14 S15 S16 S21 S22 S23 S24 S25 S26
0.0034864 -0.0004762 -0.0012208 5e-07 1e-07 2.8e-06 -0.0004762 0.0035409 -0.0012632 4e-07 1e-07 1.2e-06
S31 S32 S33 S34 S35 S36 S41 S42 S43 S44 S45 S46
-0.0012208 -0.0012632 0.0038024 1e-07 -1e-07 -1.5e-06 5e-07 4e-07 1e-07 0.0065802 0 0
S51 S52 S53 S54 S55 S56 S61 S62 S63 S64 S65 S66
1e-07 1e-07 -1e-07 0 0.0065614 0 2.8e-06 1.2e-06 -1.5e-06 0 0 0.0080582
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