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-0.858 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. |
Density2.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.383 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*
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SubclassificationLCEBR†
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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> | <0 1 0> | 158.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 297.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 225.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 212.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 283.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 297.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 212.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 212.8 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 301.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 225.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 198.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 297.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 212.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 225.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 225.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 301.2 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 225.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 283.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 99.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 301.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 99.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 237.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 225.9 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 301.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 283.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 297.5 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 212.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 283.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 283.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 316.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 225.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 141.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 283.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 297.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 297.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 212.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 70.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 99.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 283.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 141.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 198.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 225.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 253.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 283.8 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 297.5 |
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 |
---|---|---|---|
Na2B2Se7 (mp-5004) | 0.4408 | 0.000 | 3 |
K2B2Se7 (mp-542637) | 0.4098 | 0.000 | 3 |
Tl2B2Se7 (mp-16183) | 0.4104 | 0.000 | 3 |
Rb2B2Se7 (mp-16184) | 0.4135 | 0.000 | 3 |
K2B2S7 (mp-4351) | 0.4277 | 0.000 | 3 |
K6Cd4Sn3Se13 (mp-6296) | 0.7289 | 0.031 | 4 |
CsAgPSe3 (mp-865980) | 0.5668 | 0.000 | 4 |
Cu3P8(S2Cl)3 (mp-559558) | 0.7400 | 0.000 | 4 |
TlInSiS4 (mp-556744) | 0.6505 | 0.000 | 4 |
GaAg(PSe3)2 (mp-654129) | 0.7485 | 0.000 | 4 |
GeS2 (mp-622213) | 0.4598 | 0.049 | 2 |
Ge4Se9 (mp-680333) | 0.4557 | 0.027 | 2 |
GeS2 (mp-572892) | 0.3591 | 0.030 | 2 |
GeSe2 (mp-540625) | 0.3436 | 0.021 | 2 |
SiS2 (mp-1095294) | 0.4199 | 0.022 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d P S |
Final Energy/Atom-4.5803 eV |
Corrected Energy-120.5417 eV
-120.5417 eV = -109.9263 eV (uncorrected energy) - 10.6154 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)