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-2.454 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density5.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm2S3 |
Band Gap2.664 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 280.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 160.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 160.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 160.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 200.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 280.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 280.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 280.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 280.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 200.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 280.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 261.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 249.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 200.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 280.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 280.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 120.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 200.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 280.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 280.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 120.2 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 120.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 320.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 200.3 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 280.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 160.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 160.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 320.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 124.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 280.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 160.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 160.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 160.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 120.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 280.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 200.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 120.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 200.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 320.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 280.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 200.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 160.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 280.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 200.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 280.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 200.3 |
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 |
---|---|---|---|
VCrO3 (mp-775827) | 0.0923 | 0.034 | 3 |
VCrO3 (mp-770779) | 0.0818 | 0.031 | 3 |
VCrO3 (mp-770843) | 0.0917 | 0.007 | 3 |
VCrO3 (mp-770778) | 0.0900 | 0.034 | 3 |
VCrO3 (mp-770849) | 0.0924 | 0.032 | 3 |
Mg2VWO6 (mvc-5881) | 0.3711 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.4028 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3924 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.2982 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.3133 | 0.000 | 4 |
Ho2S3 (mp-978093) | 0.0322 | 0.012 | 2 |
Cr2O3 (mp-796301) | 0.0361 | 0.000 | 2 |
Al2S3 (mp-1079029) | 0.0407 | 0.040 | 2 |
Lu2S3 (mp-2826) | 0.0250 | 0.000 | 2 |
Cr2O3 (mp-19399) | 0.0322 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6447 | 0.083 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.7175 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 S |
Final Energy/Atom-6.3282 eV |
Corrected Energy-67.2630 eV
-67.2630 eV = -63.2822 eV (uncorrected energy) - 3.9808 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)