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-0.854 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. |
Density4.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.956 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 1> | 172.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 286.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 226.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 113.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 226.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 226.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 190.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 113.3 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 226.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 175.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 226.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 95.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 226.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 286.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 286.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 190.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 226.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 190.9 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 172.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 286.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 286.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 226.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 190.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 100.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 -1> | 226.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 190.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 95.5 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 286.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 286.4 |
WS2 (mp-224) | <1 0 0> | <1 0 -1> | 226.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 95.5 |
WS2 (mp-224) | <1 0 1> | <1 0 -1> | 226.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 100.4 |
NaCl (mp-22862) | <1 1 0> | <1 0 -1> | 226.6 |
NaCl (mp-22862) | <1 1 1> | <1 0 -1> | 113.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 172.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 286.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 190.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 190.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 -1> | 226.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 190.9 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 286.4 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 226.6 |
Ge (mp-32) | <1 1 1> | <1 0 -1> | 113.3 |
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 |
---|---|---|---|
Ba2SiS4 (mp-5838) | 0.3853 | 0.000 | 3 |
Ba2TiS4 (mp-17908) | 0.4159 | 0.000 | 3 |
Ba2CoO4 (mp-19602) | 0.4092 | 0.072 | 3 |
BaPS3 (mp-11006) | 0.3985 | 0.000 | 3 |
BaPSe3 (mp-11008) | 0.3447 | 0.000 | 3 |
NaSm(PS3)2 (mp-561232) | 0.3516 | 0.000 | 4 |
NaCe(PSe3)2 (mp-569618) | 0.3035 | 0.000 | 4 |
NaPr(SeO4)2 (mp-560898) | 0.4458 | 0.000 | 4 |
KLa(PS3)2 (mp-560649) | 0.1596 | 0.000 | 4 |
K2Th(PSe3)3 (mp-568203) | 0.2672 | 0.000 | 4 |
GaBr2 (mp-650841) | 0.6932 | 0.011 | 2 |
Na7Bi3P12(Pb5O24)2 (mp-686311) | 0.7139 | 0.008 | 5 |
Na3Pb2S3ClO12 (mp-677013) | 0.7285 | 0.000 | 5 |
NaPr9Si6(SO12)2 (mp-686572) | 0.6613 | 0.000 | 5 |
NaSm9Si6(SO12)2 (mp-686543) | 0.7118 | 0.006 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.5547 | 0.013 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv La P Se |
Final Energy/Atom-4.6385 eV |
Corrected Energy-196.8681 eV
Uncorrected energy = -185.5401 eV
Composition-based energy adjustment (-0.472 eV/atom x 24.0 atoms) = -11.3280 eV
Corrected energy = -196.8681 eV
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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)