Final Magnetic Moment0.836 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.902 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density1.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr5S8 + S |
Band Gap0.000 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 306.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 285.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 306.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 125.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 209.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 106.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 177.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 177.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 248.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 133.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 95.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 284.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 133.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 256.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 166.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 152.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 177.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 133.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 106.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 285.5 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 290.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 95.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 106.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 285.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 266.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 133.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 133.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 95.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 361.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 133.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 95.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 57.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 361.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 133.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 95.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 57.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 106.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 125.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 171.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 208.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 177.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 152.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 212.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 304.5 |
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 |
---|---|---|---|
MnCoO4 (mp-766792) | 0.4759 | 0.056 | 3 |
Co3NiO8 (mp-765936) | 0.4697 | 0.038 | 3 |
Co3NiO8 (mp-765866) | 0.4811 | 0.081 | 3 |
Li2UBr6 (mp-531472) | 0.4875 | 0.000 | 3 |
Li(TiS2)3 (mp-19755) | 0.4787 | 0.015 | 3 |
LiV2OF5 (mp-767433) | 0.7138 | 0.055 | 4 |
LiV3(OF3)2 (mp-766156) | 0.7082 | 0.082 | 4 |
NaLa6OsI12 (mp-569905) | 0.6874 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.7038 | 0.000 | 4 |
LiTiMnF6 (mp-556715) | 0.7146 | 0.027 | 4 |
TiBr2 (mp-27785) | 0.3030 | 0.059 | 2 |
TiS2 (mvc-11238) | 0.2589 | 0.010 | 2 |
CrS2 (mp-849082) | 0.0149 | 0.032 | 2 |
CrSe2 (mp-1061769) | 0.1069 | 0.001 | 2 |
TiS2 (mp-1062030) | 0.0091 | 0.004 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv S |
Final Energy/Atom-6.4352 eV |
Corrected Energy-41.2650 eV
-41.2650 eV = -38.6111 eV (uncorrected energy) - 2.6538 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)