Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.426 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.164 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFe(PO3)3 |
Band Gap3.440 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 276.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 115.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 276.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 276.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 140.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 242.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 210.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 210.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 92.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 276.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 276.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.7 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 121.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 276.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 276.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.2 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 231.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 92.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 276.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 184.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 276.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 280.5 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 280.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 280.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 210.4 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 210.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 280.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 280.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 92.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 276.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 210.4 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 210.4 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 280.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 276.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 70.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 210.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 276.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 92.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 276.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 280.5 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 280.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 210.4 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 121.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 276.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 276.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 152.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 210.4 |
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 |
---|---|---|---|
CoP2O7 (mp-585206) | 0.7213 | 0.052 | 3 |
P2PtO7 (mp-29282) | 0.7232 | 0.000 | 3 |
MnP2O7 (mp-540222) | 0.7195 | 0.143 | 3 |
In2P2O7 (mp-17100) | 0.6842 | 0.000 | 3 |
CoP2O7 (mp-585211) | 0.7221 | 0.094 | 3 |
LiMn(PO3)3 (mp-763706) | 0.2705 | 0.038 | 4 |
K2Si3SnO9 (mp-18243) | 0.5409 | 0.015 | 4 |
KNi(PO3)3 (mp-567084) | 0.4338 | 0.000 | 4 |
K2Si3SnO9 (mp-556797) | 0.5565 | 0.000 | 4 |
K2Ti(SiO3)3 (mp-556719) | 0.5438 | 0.000 | 4 |
KGaPO4F (mp-9332) | 0.6786 | 0.000 | 5 |
KFePO4F (mp-19558) | 0.6740 | 0.187 | 5 |
RbScAsO4F (mp-15865) | 0.6711 | 0.000 | 5 |
KCrPO4F (mp-19498) | 0.6631 | 0.000 | 5 |
K2NiP2WO10 (mp-566161) | 0.6529 | 0.119 | 5 |
NaInBP2HO9 (mp-757312) | 0.7277 | 0.013 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.8610 eV |
Corrected Energy-105.1078 eV
-105.1078 eV = -96.0542 eV (uncorrected energy) - 6.3206 eV (MP Anion Correction) - 2.7330 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)