Final Magnetic Moment4.000 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-2.362 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 0 0> | <1 0 -1> | 218.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 268.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 179.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 268.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 311.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 268.6 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 286.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 195.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 322.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 207.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 161.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 173.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 325.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 262.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 142.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 268.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 322.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 277.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 322.4 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 262.9 |
GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 262.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 138.6 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 175.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 242.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 299.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 325.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 311.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 -1> | 139.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 239.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 161.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 161.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 138.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 268.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 268.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 138.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 142.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 277.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 311.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 161.2 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 291.8 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 195.1 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 195.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 325.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 311.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 277.1 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 218.8 |
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 |
---|---|---|---|
SnPO4 (mp-27018) | 0.5808 | 0.055 | 3 |
MnPO4 (mp-540146) | 0.6406 | 0.607 | 3 |
CrAgO4 (mp-849702) | 0.6208 | 0.423 | 3 |
Zn3(PO4)2 (mp-553958) | 0.6180 | 0.026 | 3 |
CoPO4 (mp-777906) | 0.6322 | 0.215 | 3 |
LiCr4(PO4)3 (mp-780337) | 0.5902 | 0.172 | 4 |
LiFeP2O7 (mp-762843) | 0.4683 | 0.267 | 4 |
LiCr4(PO4)3 (mp-540459) | 0.5775 | 0.188 | 4 |
NaMg4(PO4)3 (mp-560981) | 0.5936 | 0.028 | 4 |
KMn4(PO4)3 (mp-19614) | 0.5904 | 0.000 | 4 |
Li2FeP2HO8 (mp-705456) | 0.6303 | 0.305 | 5 |
RbLiVPO5 (mp-763827) | 0.6670 | 0.167 | 5 |
Na2Li2V3P2O13 (mp-853239) | 0.5769 | 0.061 | 5 |
Li2CuP3(HO5)2 (mp-849277) | 0.4562 | 0.083 | 5 |
LiAg2P3(HO5)2 (mp-695951) | 0.6167 | 0.020 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv P O |
Final Energy/Atom-7.3413 eV |
Corrected Energy-194.1520 eV
-194.1520 eV = -176.1920 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7234 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)