Final Magnetic Moment0.999 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-1.778 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.176 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSOF2 + CuF2 + CO2 |
Band Gap0.238 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 330.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 264.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 207.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 308.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 259.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 242.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 192.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 198.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 242.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 320.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 132.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 288.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 276.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 352.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 165.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 198.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 330.4 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 1> | 315.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 176.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 276.0 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 315.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 167.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 198.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 256.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 220.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 259.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 264.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 288.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 207.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 276.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 311.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 276.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 207.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 256.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.8 |
LiF (mp-1138) | <1 0 0> | <1 -1 1> | 252.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 207.8 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 331.2 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 315.1 |
Te2W (mp-22693) | <0 1 0> | <1 -1 1> | 315.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 288.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 256.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 330.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 207.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 331.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 176.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 264.3 |
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 |
---|---|---|---|
Sb(SO4)2 (mp-760060) | 0.6825 | 0.007 | 3 |
W(SO4)2 (mp-853215) | 0.6759 | 0.000 | 3 |
Sn(SO4)2 (mp-759223) | 0.6792 | 0.000 | 3 |
SbP2O7 (mp-25896) | 0.6362 | 0.128 | 3 |
V(SO4)2 (mp-850087) | 0.6854 | 0.000 | 3 |
MnP2H4O5 (mp-743651) | 0.5777 | 0.435 | 4 |
ZnP2(HO)4 (mp-697451) | 0.6812 | 0.083 | 4 |
TiP2Cl8O3 (mp-557289) | 0.6735 | 0.000 | 4 |
VSO4F3 (mp-768093) | 0.6815 | 0.066 | 4 |
SnP2Cl8O3 (mp-560891) | 0.5750 | 0.000 | 4 |
Re2O7 (mp-1016092) | 0.7313 | 0.000 | 2 |
H6PbCBr3N (mp-977012) | 0.6985 | 0.035 | 5 |
CaC2S2(OF)6 (mp-39536) | 0.6951 | 0.174 | 5 |
ZnC2S2(OF)6 (mp-40886) | 0.5027 | 0.177 | 5 |
H6PbCNCl3 (mp-1021464) | 0.7221 | 0.035 | 5 |
InP2H4NO8 (mp-698151) | 0.6680 | 0.238 | 5 |
SiH21C6N2OF5 (mp-849790) | 0.7074 | 0.119 | 6 |
CrP3H18C6(SO)6 (mp-743545) | 0.7195 | 0.124 | 6 |
FeP3H18C6(SO)6 (mp-746355) | 0.7267 | 0.151 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv C S O F |
Final Energy/Atom-5.5073 eV |
Corrected Energy-99.1646 eV
-99.1646 eV = -93.6239 eV (uncorrected energy) - 5.5407 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)