Final Magnetic Moment0.001 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-0.699 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. |
Density7.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.544 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 |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 212.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 63.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 154.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 189.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 296.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 212.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 106.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 315.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 212.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 221.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 154.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 270.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 221.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 189.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 347.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 117.2 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 212.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 212.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 270.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 315.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 315.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 252.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 231.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 347.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 147.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 193.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 295.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 147.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 189.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 309.0 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 221.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 193.1 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 221.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 347.6 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 147.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 270.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 309.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 38.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 315.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 98.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 231.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 212.1 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 270.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 221.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 315.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 252.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 189.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 63.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaMn2O4 (mvc-12108) | 0.4514 | 0.040 | 3 |
Ca(MnS2)2 (mvc-36) | 0.5221 | 0.140 | 3 |
CaMn2O4 (mvc-15430) | 0.4732 | 0.040 | 3 |
Na2Zn2O3 (mp-554845) | 0.5209 | 0.000 | 3 |
CaMn2O4 (mvc-11565) | 0.5204 | 0.038 | 3 |
LiNbCuO4 (mp-774473) | 0.5545 | 0.126 | 4 |
LiNbZnO4 (mp-6146) | 0.6011 | 0.003 | 4 |
LiNbZnO4 (mp-18037) | 0.6020 | 0.003 | 4 |
LiMnNbO4 (mp-772258) | 0.5844 | 0.000 | 4 |
LiNbFeO4 (mp-771803) | 0.5488 | 0.232 | 4 |
Mn3O4 (mp-715513) | 0.6485 | 0.000 | 2 |
ReP4 (mp-27267) | 0.5996 | 0.000 | 2 |
MnP4 (mp-571193) | 0.6348 | 0.001 | 2 |
Mn3O4 (mp-18759) | 0.6687 | 0.000 | 2 |
TcP4 (mp-28026) | 0.5946 | 0.000 | 2 |
Li4Ti2Nb3Co3O16 (mp-767657) | 0.6491 | 0.167 | 5 |
Li4Nb2V3Cu3O16 (mp-775565) | 0.6541 | 0.077 | 5 |
Li4Ti2V3Ni3O16 (mp-770247) | 0.6327 | 0.064 | 5 |
Li4Ti3V2Cu3O16 (mp-849709) | 0.6304 | 0.097 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.6423 | 0.088 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Bi Pt S |
Final Energy/Atom-4.7787 eV |
Corrected Energy-122.6510 eV
-122.6510 eV = -114.6894 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
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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)