Final Magnetic Moment2.153 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.159 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi3Al |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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] |
---|---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.000 | 208.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.001 | 289.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 208.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.003 | 83.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.006 | 208.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.008 | 289.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.014 | 177.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.022 | 167.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.024 | 167.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.024 | 289.4 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.025 | 289.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.034 | 334.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.034 | 334.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.034 | 177.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.035 | 289.4 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.055 | 177.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.055 | 177.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.067 | 144.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.069 | 167.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.069 | 208.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.072 | 208.9 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.084 | 177.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.088 | 236.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.090 | 292.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.097 | 118.2 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.098 | 217.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.108 | 167.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.115 | 167.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.118 | 292.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.125 | 125.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.138 | 177.2 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.138 | 295.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.143 | 208.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.145 | 250.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.145 | 295.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.151 | 236.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.160 | 167.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.163 | 250.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.166 | 177.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.168 | 177.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.182 | 167.1 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.195 | 208.9 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.209 | 289.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.209 | 177.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.238 | 177.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.265 | 41.8 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.267 | 217.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.272 | 289.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.291 | 72.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.295 | 59.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | 103 | 103 | 0 | 0 | 0 |
103 | 125 | 103 | 0 | 0 | 0 |
103 | 103 | 125 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30.8 | -13.9 | -13.9 | 0 | 0 | 0 |
-13.9 | 30.8 | -13.9 | 0 | 0 | 0 |
-13.9 | -13.9 | 30.8 | 0 | 0 | 0 |
0 | 0 | 0 | 16.1 | 0 | 0 |
0 | 0 | 0 | 0 | 16.1 | 0 |
0 | 0 | 0 | 0 | 0 | 16.1 |
Shear Modulus GV42 GPa |
Bulk Modulus KV110 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH110 GPa |
Elastic Anisotropy4.47 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2TlZn (mp-984724) | 0.0000 | 0.000 | 3 |
BaCaYb2 (mp-979986) | 0.0000 | 0.037 | 3 |
Sm2TlHg (mp-978807) | 0.0000 | 0.000 | 3 |
Rb2HgAu (mp-975176) | 0.0000 | 0.030 | 3 |
BaNbTc2 (mp-631491) | 0.0000 | 1.019 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.211 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
RbTl3 (mp-975198) | 0.0000 | 0.071 | 2 |
Rb3Hg (mp-974990) | 0.0000 | 0.069 | 2 |
NaCd3 (mp-865077) | 0.0000 | 0.000 | 2 |
Cr3Fe (mp-1008282) | 0.0000 | 0.171 | 2 |
Ba3Np (mp-1076925) | 0.0000 | 0.681 | 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 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al |
Final Energy/Atom-7.0172 eV |
Corrected Energy-28.0686 eV
Uncorrected energy = -28.0686 eV
Corrected energy = -28.0686 eV
|
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)