Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.323 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.000 | 171.5 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.000 | 210.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.000 | 210.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.003 | 161.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.008 | 323.3 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.012 | 171.5 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.013 | 210.0 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.018 | 210.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.019 | 282.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.019 | 282.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.020 | 80.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.021 | 280.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.036 | 171.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.036 | 323.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.040 | 70.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.040 | 228.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.043 | 202.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.048 | 323.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.050 | 210.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.052 | 282.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.057 | 280.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.058 | 323.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.060 | 161.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.063 | 228.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.064 | 280.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.066 | 80.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.068 | 80.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.070 | 228.6 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.070 | 210.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.082 | 280.0 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.083 | 228.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.085 | 161.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.092 | 280.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.101 | 323.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.109 | 228.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.115 | 40.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.117 | 282.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.120 | 323.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.121 | 57.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.123 | 70.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.133 | 70.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.148 | 280.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.149 | 171.5 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.152 | 210.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.152 | 171.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.160 | 171.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.161 | 242.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.162 | 210.0 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 0.169 | 280.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.181 | 242.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
183 | 134 | 134 | 0 | 0 | 0 |
134 | 183 | 134 | 0 | 0 | 0 |
134 | 134 | 183 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.4 | -6.1 | -6.1 | 0 | 0 | 0 |
-6.1 | 14.4 | -6.1 | 0 | 0 | 0 |
-6.1 | -6.1 | 14.4 | 0 | 0 | 0 |
0 | 0 | 0 | 16.3 | 0 | 0 |
0 | 0 | 0 | 0 | 16.3 | 0 |
0 | 0 | 0 | 0 | 0 | 16.3 |
Shear Modulus GV47 GPa |
Bulk Modulus KV150 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR150 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH150 GPa |
Elastic Anisotropy1.10 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb2RuW (mp-982725) | 0.0000 | 0.000 | 3 |
SmHoMg2 (mp-867130) | 0.0000 | 0.000 | 3 |
LiTmTl2 (mp-861969) | 0.0000 | 0.000 | 3 |
Hf2CuIr (mp-864939) | 0.0000 | 0.028 | 3 |
LuMgPd2 (mp-865253) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Yb3Tc (mp-979954) | 0.0000 | 0.416 | 2 |
Rb3Sn (mp-974789) | 0.0000 | 0.152 | 2 |
Ni3H (mp-973895) | 0.0000 | 0.540 | 2 |
PmH3 (mp-862910) | 0.0000 | 0.000 | 2 |
EuCd3 (mp-864634) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al Mo_pv |
Final Energy/Atom-7.9182 eV |
Corrected Energy-31.6730 eV
-31.6730 eV = -31.6730 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)