Final Magnetic Moment0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.587 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. |
Density3.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.836 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 311.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 207.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 207.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 155.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 147.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 142.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 132.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 51.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 137.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 137.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 191.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 132.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 147.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 311.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 155.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 311.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 207.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 198.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 198.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 311.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 259.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 207.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 51.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 259.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 311.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 311.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 155.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 259.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 51.8 |
LaF3 (mp-905) | <1 1 1> | <1 1 1> | 198.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 311.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 311.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 207.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 311.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 207.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 259.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 259.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 259.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 311.0 |
Au (mp-81) | <1 1 0> | <1 0 1> | 147.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 311.0 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 311.0 |
C (mp-48) | <1 0 1> | <1 1 1> | 198.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 155.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 191.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 155.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 259.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 265.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 259.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba5P9 (mp-567378) | 0.6110 | 0.000 | 2 |
Cs2Se5 (mp-541055) | 0.1634 | 0.000 | 2 |
Rb2S5 (mp-16911) | 0.4301 | 0.000 | 2 |
K2S3 (mp-7667) | 0.5890 | 0.000 | 2 |
Rb2S3 (mp-7446) | 0.5559 | 0.000 | 2 |
TaNiTe2 (mp-19810) | 0.7238 | 0.000 | 3 |
NbNiTe2 (mp-20506) | 0.7422 | 0.000 | 3 |
CsSbS2 (mp-561639) | 0.7338 | 0.000 | 3 |
K2NbS7 (mp-574909) | 0.6447 | 0.001 | 3 |
KPO3 (mp-675976) | 0.6603 | 1.531 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Se |
Final Energy/Atom-3.3551 eV |
Corrected Energy-93.9441 eV
-93.9441 eV = -93.9441 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)