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 / Atom0.558 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.830 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. |
Density4.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAsBr3 + As2Se3 |
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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 233.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 329.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 233.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 263.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 197.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 242.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 263.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 161.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 186.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 131.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 242.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 139.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 197.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 233.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 233.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 197.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 242.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 233.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 242.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 139.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 329.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 131.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 186.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 80.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 197.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 93.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 329.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 279.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 242.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 139.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 197.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 161.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 279.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 263.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 233.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 197.8 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 242.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 233.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 131.9 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 263.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 197.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 161.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 279.8 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 242.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 46.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 329.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 329.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 46.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 65.9 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 80.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeReB (mp-631537) | 0.0000 | 1.250 | 3 |
ZrBTe (mp-631518) | 0.0000 | 1.694 | 3 |
BiMoRh (mp-631482) | 0.0000 | 0.700 | 3 |
CaZrPd (mp-631394) | 0.0000 | 1.288 | 3 |
NbOsPb (mp-631356) | 0.0000 | 0.923 | 3 |
PdO2 (mp-752735) | 0.0000 | 0.230 | 2 |
Ca2Sn (mp-1009730) | 0.0000 | 0.030 | 2 |
Ti2Ge (mp-1008727) | 0.0000 | 0.849 | 2 |
Ca2Pb (mp-1009756) | 0.0000 | 0.036 | 2 |
CoSi2 (mp-2379) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As Se Br |
Final Energy/Atom-2.7056 eV |
Corrected Energy-8.1169 eV
-8.1169 eV = -8.1169 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)