Final Magnetic Moment6.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.527 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. |
Density5.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 314.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 314.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 314.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 349.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 174.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 279.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 314.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 112.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 112.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 244.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 104.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 112.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 139.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 314.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 139.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 224.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 314.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 244.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 104.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 209.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 314.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 104.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 35.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 244.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 104.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 224.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 139.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 314.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 174.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 112.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 244.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 174.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 244.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 194.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 194.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 279.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 314.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 279.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 314.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 194.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 314.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 279.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 194.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 174.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 314.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 35.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 314.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 244.8 |
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 |
---|---|---|---|
Li3ErCl6 (mp-676361) | 0.4464 | 0.000 | 3 |
Ti3FeS6 (mp-16335) | 0.2286 | 0.109 | 3 |
Ti3NiS6 (mp-13994) | 0.3020 | 0.000 | 3 |
V3NiS6 (mp-676058) | 0.3403 | 0.020 | 3 |
Ti3NiS6 (mp-13993) | 0.2921 | 0.000 | 3 |
Li2Mn3(FeO4)3 (mp-767665) | 0.6117 | 0.095 | 4 |
Li2Mn3Cr3O12 (mp-850956) | 0.6050 | 0.075 | 4 |
Li3Co5OF11 (mp-763994) | 0.6219 | 0.095 | 4 |
Li3Ni5OF11 (mp-766724) | 0.6141 | 0.055 | 4 |
Li2Ti3V3O12 (mp-763640) | 0.5943 | 0.091 | 4 |
Cr2S3 (mp-849083) | 0.3517 | 0.288 | 2 |
Ti2O3 (mp-776655) | 0.3282 | 0.079 | 2 |
Cr2S3 (mp-849081) | 0.2543 | 0.300 | 2 |
Cr2S3 (mp-13685) | 0.1985 | 0.369 | 2 |
Cr2Se3 (mp-2832) | 0.0300 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Se |
Final Energy/Atom-6.4860 eV |
Corrected Energy-64.8596 eV
-64.8596 eV = -64.8596 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)