Final Magnetic Moment4.000 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-3.228 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.550 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 72.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 121.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 76.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 217.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 266.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 217.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 145.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 153.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 339.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 145.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 97.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 291.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 290.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 218.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 72.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 169.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 169.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 217.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 169.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 24.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 76.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 1> | 128.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 291.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 291.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 363.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 121.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 291.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 169.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 315.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 363.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 363.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 363.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 291.1 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 128.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 72.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 291.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 363.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 251.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 306.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 242.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 217.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 24.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 242.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 24.3 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 128.0 |
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 |
---|---|---|---|
Cs2LiAl3F12 (mp-13634) | 0.7475 | 0.000 | 4 |
MoO3 (mvc-12752) | 0.2744 | 0.065 | 2 |
TiF3 (mp-562468) | 0.1591 | 0.019 | 2 |
GaF3 (mp-588) | 0.1581 | 0.000 | 2 |
CoF3 (mp-561038) | 0.2343 | 0.000 | 2 |
FeF3 (mp-556197) | 0.1119 | 0.000 | 2 |
MgBiF6 (mvc-13470) | 0.0960 | 0.015 | 3 |
MgCrF6 (mvc-11554) | 0.0979 | 0.001 | 3 |
ZnSbF6 (mvc-14665) | 0.0968 | 0.064 | 3 |
ZnMoF6 (mvc-14714) | 0.0888 | 0.000 | 3 |
MgSbF6 (mvc-15707) | 0.0966 | 0.079 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points28 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-6.1426 eV |
Corrected Energy-52.5046 eV
-52.5046 eV = -49.1406 eV (uncorrected energy) - 3.3640 eV (MP Advanced 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)