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-1.094 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. |
Density2.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.184 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 178.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 131.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 178.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 178.8 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 263.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 178.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 178.8 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 263.5 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 263.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 263.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 178.8 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 131.7 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 131.7 |
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 |
---|---|---|---|
Re2(PCl8)3 (mp-29593) | 0.7098 | 0.000 | 3 |
ScH8(NF2)3 (mp-697922) | 0.6210 | 0.435 | 4 |
SbAsPCl13 (mp-569209) | 0.3060 | 0.000 | 4 |
TaAsPCl13 (mp-672248) | 0.2415 | 0.000 | 4 |
NbAsPCl13 (mp-570225) | 0.3073 | 0.000 | 4 |
H8Pd(NCl3)2 (mp-643735) | 0.6201 | 0.000 | 4 |
InPH5NO5 (mp-764968) | 0.6670 | 0.000 | 5 |
Na2LaPS2O7 (mp-640915) | 0.6387 | 0.141 | 5 |
Mn2H8S3(NO6)2 (mp-762853) | 0.6204 | 0.001 | 5 |
FeH12C2N2F5 (mp-565741) | 0.6840 | 0.139 | 5 |
KMnH24(C7N4)2 (mp-698214) | 0.6352 | 0.235 | 5 |
SiH21C6N2OF5 (mp-849790) | 0.7035 | 0.118 | 6 |
CoBH18Br2(N3F2)2 (mp-569520) | 0.6139 | 0.016 | 6 |
SnH24C6N2(OF3)2 (mp-698397) | 0.7219 | 0.077 | 6 |
AsC4S2Cl2O2F13 (mp-560424) | 0.6510 | 0.226 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb As Cl |
Final Energy/Atom-2.9527 eV |
Corrected Energy-94.4869 eV
-94.4869 eV = -94.4869 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)