Final Magnetic Moment0.000 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-0.512 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. |
Density4.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.800 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 286.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 229.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 305.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 305.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 200.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 200.2 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 242.2 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 200.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 200.2 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 246.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 286.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 299.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 298.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 286.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 286.5 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 200.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 223.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 -1> | 257.8 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 286.5 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 257.8 |
BN (mp-984) | <1 1 0> | <1 -1 0> | 101.8 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 225.9 |
GaSe (mp-1943) | <1 0 0> | <1 -1 0> | 203.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 305.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 -1> | 286.5 |
CdTe (mp-406) | <1 1 0> | <1 -1 -1> | 128.9 |
BN (mp-984) | <0 0 1> | <1 1 0> | 223.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 224.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 223.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 229.0 |
MgO (mp-1265) | <1 0 0> | <0 1 -1> | 286.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 230.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 299.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 224.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 299.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 200.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 305.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 223.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 305.4 |
C (mp-66) | <1 1 1> | <1 0 -1> | 200.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 229.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 223.7 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 200.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 223.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 223.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 -1> | 286.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 -1> | 286.5 |
InSb (mp-20012) | <1 1 0> | <1 -1 -1> | 128.9 |
PbSe (mp-2201) | <1 1 1> | <1 0 -1> | 200.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 299.8 |
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 |
---|---|---|---|
Sb2MoSe (mp-29912) | 0.6300 | 0.000 | 3 |
Nb2Te6I (mp-28745) | 0.6501 | 0.000 | 3 |
Te4MoBr (mp-29190) | 0.4545 | 0.000 | 3 |
Nb4Te17I4 (mp-651961) | 0.6947 | 0.000 | 3 |
HfNbP (mp-22637) | 0.6838 | 0.000 | 3 |
TlRe6Se8Cl3 (mp-23635) | 0.7285 | 0.000 | 4 |
Gd3NbS3O4 (mp-510057) | 0.7488 | 0.062 | 4 |
Sm3NbS3O4 (mp-16135) | 0.7312 | 0.004 | 4 |
TlRe3(Se2Cl)2 (mp-23144) | 0.7273 | 0.001 | 4 |
V3P (mp-18350) | 0.6484 | 0.000 | 2 |
Nb3As (mp-504425) | 0.6586 | 0.000 | 2 |
Y8Co5 (mp-573425) | 0.6663 | 0.001 | 2 |
VS4 (mp-541155) | 0.6846 | 0.000 | 2 |
V2Se9 (mp-28256) | 0.2197 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Se |
Final Energy/Atom-5.2086 eV |
Corrected Energy-114.5892 eV
-114.5892 eV = -114.5892 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)