Final Magnetic Moment1.056 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-3.013 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. |
Density2.87 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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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 0 1> | 181.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 302.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 242.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 242.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 302.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 302.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 242.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 302.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 302.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 146.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 242.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 181.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 302.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 242.3 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 242.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 302.8 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 302.8 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 302.8 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 181.7 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 302.8 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 242.3 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 60.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 60.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 302.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 242.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 146.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 181.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 302.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 302.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 302.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 181.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 181.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 60.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 181.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 146.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 60.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 242.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 302.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 181.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 302.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 146.6 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 242.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 242.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 242.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 181.7 |
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 |
---|---|---|---|
Ge5P6O25 (mp-18049) | 0.5801 | 0.000 | 3 |
SiP2O7 (mp-554758) | 0.6129 | 0.003 | 3 |
P3RuO9 (mp-558399) | 0.5363 | 0.028 | 3 |
Si5P6O25 (mp-3273) | 0.5644 | 0.000 | 3 |
Cr(PO3)3 (mp-566761) | 0.5358 | 0.023 | 3 |
K2Ti(Si2O5)3 (mp-6763) | 0.6120 | 0.002 | 4 |
Si2Ge3P6O25 (mp-555982) | 0.5366 | 0.009 | 4 |
Nb2Co(P2O7)3 (mp-652471) | 0.5233 | 0.012 | 4 |
KUSi2O7 (mp-560631) | 0.6171 | 0.000 | 4 |
Sr3Ta6(Si2O13)2 (mp-17103) | 0.6171 | 0.005 | 4 |
Cr5O12 (mp-773920) | 0.6935 | 0.000 | 2 |
V5O12 (mp-778252) | 0.7301 | 0.024 | 2 |
BaNb2Fe2(PO4)6 (mp-705895) | 0.7485 | 0.114 | 5 |
KTi3Si2P6O25 (mp-541317) | 0.1312 | 0.005 | 5 |
Ti6In2Si2P12O49 (mp-560564) | 0.6270 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ti_pv Si P O |
Final Energy/Atom-7.7174 eV |
Corrected Energy-606.2001 eV
-606.2001 eV = -571.0856 eV (uncorrected energy) - 35.1145 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)