Final Magnetic Moment-0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-0.585 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.262 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeS |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
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> | 311.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 292.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 130.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 65.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 175.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 191.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 170.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 282.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 351.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 160.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 33.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 175.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 58.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 253.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 191.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 281.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 331.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 169.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 292.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 191.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 33.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 97.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 169.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 241.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 120.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 135.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 234.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 214.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 241.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 156.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 135.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 195.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 214.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 130.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 87.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 291.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 197.5 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 263.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 33.8 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 70.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 175.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 156.1 |
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 |
---|---|---|---|
Na3Co2SbO6 (mp-19087) | 0.5364 | 0.000 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5211 | 0.000 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5407 | 0.093 | 4 |
Li4TiCo3O8 (mp-770897) | 0.5464 | 0.053 | 4 |
Li5Nb2Co3O10 (mp-771205) | 0.5395 | 0.082 | 4 |
RhN (mp-999263) | 0.0308 | 0.594 | 2 |
ScTe (mp-10026) | 0.0227 | 0.000 | 2 |
MnBi (mp-22878) | 0.0190 | 0.451 | 2 |
TiAs (mp-10052) | 0.0292 | 0.013 | 2 |
CrS (mp-523) | 0.0346 | 0.090 | 2 |
CdInS2 (mp-20519) | 0.1447 | 0.190 | 3 |
LiZrSe2 (mp-1001615) | 0.1562 | 0.000 | 3 |
Eu2CaO3 (mp-756336) | 0.1681 | 0.108 | 3 |
LiSnS2 (mp-27683) | 0.1196 | 0.080 | 3 |
TmAgTe2 (mp-12953) | 0.1420 | 0.000 | 3 |
Xe (mp-979286) | 0.5365 | 0.006 | 1 |
Bi (mp-567379) | 0.6022 | 0.047 | 1 |
Sb (mp-632286) | 0.6270 | 0.062 | 1 |
Na (mp-999501) | 0.2417 | 0.129 | 1 |
Te (mp-105) | 0.7122 | 0.042 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points35 |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv S |
Final Energy/Atom-6.5477 eV |
Corrected Energy-27.5177 eV
-27.5177 eV = -26.1908 eV (uncorrected energy) - 1.3269 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)