Final Magnetic Moment1.977 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-2.966 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.123 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTi4(PO4)6 + MgTi2(PO5)2 + TiO2 + P |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 310.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 232.5 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 299.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 327.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 176.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 232.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 296.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 235.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 296.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 327.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 346.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 327.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 247.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 224.9 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 299.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 183.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 98.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 98.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 232.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 265.3 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 75.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 346.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 346.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 232.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 327.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 65.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 346.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 235.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 196.2 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 310.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 247.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 215.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 224.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 247.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 224.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 232.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 232.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 98.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 232.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 98.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 196.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 346.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 247.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 261.6 |
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 |
---|---|---|---|
MnSiO3 (mp-647680) | 0.7285 | 1.255 | 3 |
Ni6P7O24 (mp-504372) | 0.6373 | 0.009 | 3 |
Fe7(AsO4)6 (mp-542660) | 0.7293 | 0.000 | 3 |
Ni5(PO4)4 (mp-32329) | 0.7452 | 0.046 | 3 |
Fe5(PO4)4 (mp-540432) | 0.7044 | 0.139 | 3 |
MgFe3P3O13 (mvc-10531) | 0.2260 | 0.054 | 4 |
MgV3P3O13 (mvc-10532) | 0.2847 | 0.058 | 4 |
ZnFe3P3O13 (mvc-10557) | 0.2195 | 0.051 | 4 |
ZnCo3P3O13 (mvc-10556) | 0.1951 | 0.154 | 4 |
MgCo3P3O13 (mvc-10586) | 0.1921 | 0.150 | 4 |
Li3V2P4(HO8)2 (mp-850257) | 0.5939 | 0.070 | 5 |
LiVP2HO8 (mp-780110) | 0.6064 | 0.100 | 5 |
LiVP2HO8 (mp-781014) | 0.5963 | 0.079 | 5 |
Li3V2P4(HO8)2 (mp-781013) | 0.5966 | 0.151 | 5 |
Li3V2P4(HO8)2 (mp-776714) | 0.6079 | 0.000 | 5 |
LiVCrP2(O4F)2 (mp-765118) | 0.7462 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.7480 | 0.008 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ti_pv P O |
Final Energy/Atom-7.8018 eV |
Corrected Energy-330.3312 eV
-330.3312 eV = -312.0717 eV (uncorrected energy) - 18.2595 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)