Final Magnetic Moment0.282 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.671 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.171 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiP2O7 + Cr2P2O7 + Ti5(PO5)4 |
Band Gap0.002 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 [1] |
HallP 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 1> | <0 1 0> | 324.8 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 245.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 222.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 222.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 245.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 104.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.1 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 122.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 148.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 148.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 208.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 256.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 297.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 258.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 297.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 320.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 320.5 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 74.3 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 104.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 297.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 148.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 208.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 192.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 258.0 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 297.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 297.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 122.6 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 208.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 192.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 192.3 |
Al (mp-134) | <1 0 0> | <0 1 1> | 148.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 297.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 208.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 -1> | 245.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 -1> | 245.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 208.4 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 297.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 256.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 74.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 104.2 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 104.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 222.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 320.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 192.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 226.1 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.2031 | 0.344 | 3 |
VPO4 (mp-861584) | 0.2482 | 0.079 | 3 |
MnPO4 (mp-504382) | 0.3815 | 0.070 | 3 |
CoPO4 (mp-510669) | 0.4059 | 0.197 | 3 |
TiPO4 (mp-779587) | 0.3350 | 0.077 | 3 |
TiCu(PO4)2 (mp-756467) | 0.1228 | 0.053 | 4 |
Mn5Fe(PO4)6 (mp-772374) | 0.1429 | 0.040 | 4 |
TiMn5(PO4)6 (mp-772326) | 0.1222 | 0.037 | 4 |
MnV(PO4)2 (mp-770182) | 0.1340 | 0.003 | 4 |
LiFe2(PO4)3 (mp-31845) | 0.1505 | 0.323 | 4 |
Cr5O12 (mp-773920) | 0.7413 | 0.000 | 2 |
Mo4O11 (mp-565865) | 0.6999 | 0.025 | 2 |
V5O12 (mp-778252) | 0.7052 | 0.024 | 2 |
Mn2V3Fe(PO4)6 (mp-762294) | 0.1058 | 0.000 | 5 |
Ti3Mn2Co(PO4)6 (mp-850067) | 0.0722 | 0.037 | 5 |
Mn2V3Cu(PO4)6 (mp-776003) | 0.1006 | 0.264 | 5 |
Mn2V3Ni(PO4)6 (mp-774360) | 0.0942 | 0.008 | 5 |
Ti3Mn2Ni(PO4)6 (mp-778063) | 0.0757 | 0.085 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.4576 | 0.068 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.2199 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4175 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.4606 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.4495 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ti_pv Cr_pv P O |
Final Energy/Atom-7.6979 eV |
Corrected Energy-300.0169 eV
-300.0169 eV = -277.1229 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.0390 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)