Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.250 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density4.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi21Mn25 + TiAl + Ti3Al |
Band Gap0.057 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BN (mp-984) | <1 0 1> | <1 0 0> | -0.394 | 312.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | -0.251 | 351.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | -0.208 | 312.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | -0.196 | 156.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | -0.177 | 156.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | -0.144 | 234.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | -0.143 | 312.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | -0.129 | 39.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | -0.104 | 312.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | -0.103 | 156.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | -0.101 | 156.1 |
Mg (mp-153) | <1 1 1> | <1 0 0> | -0.096 | 156.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | -0.085 | 312.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | -0.079 | 156.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | -0.076 | 312.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | -0.071 | 195.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | -0.069 | 195.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | -0.061 | 156.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | -0.054 | 351.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | -0.048 | 156.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | -0.047 | 273.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | -0.039 | 117.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | -0.038 | 78.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | -0.037 | 156.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | -0.034 | 156.1 |
C (mp-66) | <1 0 0> | <1 0 0> | -0.030 | 312.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | -0.029 | 312.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | -0.025 | 39.0 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | -0.023 | 39.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | -0.019 | 351.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | -0.017 | 39.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | -0.015 | 195.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | -0.011 | 312.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | -0.009 | 351.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | -0.007 | 39.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | -0.007 | 39.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | -0.007 | 312.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | -0.006 | 156.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | -0.005 | 39.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | -0.004 | 312.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | -0.003 | 156.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | -0.002 | 39.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | -0.001 | 156.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | -0.000 | 156.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | -0.000 | 195.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | -0.000 | 351.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | -0.000 | 351.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.001 | 331.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.001 | 220.8 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.002 | 270.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
64 | -0 | -0 | 0 | 0 | 0 |
-0 | 64 | -0 | 0 | 0 | 0 |
-0 | -0 | 64 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.7 | 0.1 | 0.1 | 0 | 0 | 0 |
0.1 | 15.7 | 0.1 | 0 | 0 | 0 |
0.1 | 0.1 | 15.7 | 0 | 0 | 0 |
0 | 0 | 0 | 12.9 | 0 | 0 |
0 | 0 | 0 | 0 | 12.9 | 0 |
0 | 0 | 0 | 0 | 0 | 12.9 |
Shear Modulus GV59 GPa |
Bulk Modulus KV21 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy1.00 |
Poisson's Ratio-0.19 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 1.43574 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 1.43574 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 1.43574 |
Piezoelectric Modulus ‖eij‖max1.43574 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
178.18 | 0.00 | 0.00 |
0.00 | 178.18 | 0.00 |
0.00 | 0.00 | 178.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
179.56 | 0.00 | 0.00 |
0.00 | 179.56 | 0.00 |
0.00 | 0.00 | 179.56 |
Polycrystalline dielectric constant
εpoly∞
178.18
|
Polycrystalline dielectric constant
εpoly
179.56
|
Refractive Index n13.35 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PmSmHg2 (mp-983063) | 0.0000 | 0.000 | 3 |
Nd2ZnGa (mp-976344) | 0.0000 | 0.005 | 3 |
BTe2As (mp-631524) | 0.0000 | 1.203 | 3 |
SiWCl2 (mp-631389) | 0.0000 | 1.930 | 3 |
LiY2Ru (mp-862673) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
GeBi3 (mp-973623) | 0.0000 | 0.230 | 2 |
Yb3Mg (mp-980034) | 0.0000 | 0.063 | 2 |
Yb3Zr (mp-979940) | 0.0000 | 0.367 | 2 |
Mn3Ge (mp-1066718) | 0.0000 | 0.000 | 2 |
Rb3Mo (mp-974933) | 0.0000 | 1.205 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Mn_pv Al |
Final Energy/Atom-7.4247 eV |
Corrected Energy-29.6987 eV
-29.6987 eV = -29.6987 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)