Final Magnetic Moment3.001 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-2.969 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. |
Density3.59 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 MauguinP31c [163] |
Hall-P 3 2c |
Point Group3m |
Crystal Systemtrigonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 307.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 165.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 284.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 212.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 273.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 165.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 283.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 165.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 119.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 330.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 212.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 297.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 178.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 118.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 354.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 273.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 354.4 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 292.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 218.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 212.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 273.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 273.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 354.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 273.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 273.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 70.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 212.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 283.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 283.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 273.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 297.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 94.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 70.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 165.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 70.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 212.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 164.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 165.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 283.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 218.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 273.4 |
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 |
---|---|---|---|
Sr(SbO3)2 (mp-9126) | 0.2287 | 0.000 | 3 |
Sb2PbO6 (mp-20727) | 0.2484 | 0.000 | 3 |
Cd(AsO3)2 (mp-7128) | 0.2015 | 0.000 | 3 |
Mn(AsO3)2 (mp-19409) | 0.2346 | 0.000 | 3 |
CaTi2O6 (mp-1079825) | 0.2296 | 0.182 | 3 |
SrLiNiF6 (mp-608230) | 0.0400 | 0.000 | 4 |
LiCaCoF6 (mp-566194) | 0.2229 | 0.000 | 4 |
SrLiAlF6 (mp-6591) | 0.2018 | 0.000 | 4 |
LiCaNiF6 (mp-559584) | 0.2364 | 0.015 | 4 |
LiCaNiF6 (mp-608204) | 0.2239 | 0.015 | 4 |
SbO2 (mvc-2949) | 0.5371 | 0.272 | 2 |
ZnF2 (mp-7709) | 0.5314 | 0.006 | 2 |
Cs2O (mp-755060) | 0.5216 | 0.071 | 2 |
SiO2 (mp-10948) | 0.5268 | 0.254 | 2 |
GeO2 (mp-10913) | 0.5337 | 0.041 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Sr_sv Li_sv Ni_pv F |
Final Energy/Atom-4.7181 eV |
Corrected Energy-89.2532 eV
-89.2532 eV = -84.9252 eV (uncorrected energy) - 4.3280 eV (MP Advanced 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)