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-1.796 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.963 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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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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) | <1 0 1> | <1 1 0> | 143.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 299.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 103.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 299.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 105.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 299.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 206.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 211.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 290.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 143.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 299.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 224.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 244.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 299.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 211.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 299.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 149.7 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 206.2 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 179.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 206.2 |
C (mp-66) | <1 1 0> | <0 1 0> | 290.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 74.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 103.1 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 103.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 224.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 74.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 74.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 206.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 290.0 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 103.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 149.7 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 103.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 299.3 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 103.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 105.7 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 -1> | 141.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 211.4 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 1> | 244.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 105.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 149.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 96.7 |
C (mp-48) | <0 0 1> | <1 0 0> | 105.7 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 96.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 149.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 299.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 74.8 |
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 |
---|---|---|---|
Ca2SnS4 (mp-866521) | 0.4638 | 0.137 | 3 |
SnPSe3 (mp-5706) | 0.4762 | 0.003 | 3 |
K2ZnBr4 (mp-23535) | 0.3565 | 0.000 | 3 |
Sr2GeSe4 (mp-30293) | 0.4799 | 0.000 | 3 |
Ba2VO4 (mp-19096) | 0.4408 | 0.000 | 3 |
Sm2SiTeO4 (mp-17812) | 0.4542 | 0.007 | 4 |
BaNd2BeO5 (mp-17836) | 0.4759 | 0.000 | 4 |
Nd2SiTeO4 (mp-17959) | 0.4332 | 0.007 | 4 |
BaLa2BeO5 (mp-18414) | 0.4625 | 0.000 | 4 |
Pr2SiTeO4 (mp-541996) | 0.4363 | 0.006 | 4 |
Ga2I3 (mp-636675) | 0.5151 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.5874 | 0.011 | 2 |
SrLaTl(AsO4)2 (mp-685195) | 0.7236 | 0.000 | 5 |
KBiS(ClO2)2 (mp-23645) | 0.6513 | 0.000 | 5 |
KSnSO4F (mp-557399) | 0.6723 | 0.000 | 5 |
K2Sb2S(O2F3)2 (mp-557470) | 0.6865 | 0.000 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.7276 | 0.013 | 5 |
Na2LiCaVP2O9 (mp-763838) | 0.7206 | 0.114 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sn_d S |
Final Energy/Atom-4.9018 eV |
Corrected Energy-147.8651 eV
-147.8651 eV = -137.2497 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
|
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)