Final Magnetic Moment6.006 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-2.891 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiP2O7 + CrP + Cr2P2O7 + Ti5(PO5)4 |
Band Gap0.005 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 263.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 263.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 263.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 197.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 197.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 197.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 329.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 197.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 197.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 65.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 263.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 329.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 329.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 329.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 263.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 65.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 329.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 263.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 65.8 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 190.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 197.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 65.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 197.4 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 263.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 263.2 |
Si (mp-149) | <1 1 0> | <0 0 1> | 329.0 |
Si (mp-149) | <1 1 1> | <0 0 1> | 197.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 263.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 190.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 263.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 65.8 |
C (mp-48) | <0 0 1> | <1 0 1> | 190.1 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 263.2 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 263.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 65.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 197.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 263.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 329.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 329.0 |
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) | 0.2595 | 0.344 | 3 |
VPO4 (mp-861584) | 0.1419 | 0.079 | 3 |
FePO4 (mp-773675) | 0.3021 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.1160 | 0.077 | 3 |
Fe7(PO5)4 (mp-690584) | 0.3948 | 0.070 | 3 |
V5Cr(PO4)6 (mp-770858) | 0.1040 | 0.068 | 4 |
Ti5V(PO4)6 (mp-772584) | 0.0836 | 0.077 | 4 |
Ti5Ni(PO4)6 (mp-778504) | 0.1142 | 0.122 | 4 |
V2Ni(PO4)3 (mp-774099) | 0.0895 | 0.016 | 4 |
Mn2Ni(PO4)3 (mp-763518) | 0.1178 | 0.116 | 4 |
CrO2 (mvc-11581) | 0.7497 | 0.351 | 2 |
VO2 (mp-777469) | 0.7414 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6711 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6328 | 0.387 | 2 |
V3CrNi2(PO4)6 (mp-769422) | 0.0952 | 0.007 | 5 |
MnFe3Co2(PO4)6 (mp-762041) | 0.1186 | 0.035 | 5 |
Mn3VNi2(PO4)6 (mp-868582) | 0.1213 | 0.048 | 5 |
CrFe3Ni2(PO4)6 (mp-850902) | 0.1289 | 1.089 | 5 |
Ti3CrNi2(PO4)6 (mp-777498) | 0.1191 | 0.197 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5644 | 0.068 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5823 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5447 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3343 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5204 | 0.015 | 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-7.9329 eV |
Corrected Energy-304.4529 eV
-304.4529 eV = -285.5850 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 2.0130 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)