Final Magnetic Moment3.000 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-2.309 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn3(PO4)2 + Fe2O3 + FePO4 |
Band Gap1.932 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 244.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 152.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 342.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 271.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 342.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 304.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 228.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 244.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 228.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 228.1 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 219.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 219.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 146.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 257.0 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 292.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 321.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 342.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 152.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 87.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 321.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 271.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 228.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 342.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 175.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 321.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 304.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 321.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 219.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 219.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 342.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 257.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 342.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 263.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 228.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 76.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 180.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 97.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 97.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 228.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 228.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 64.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 48.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 293.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 192.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 298.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 97.8 |
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 |
---|---|---|---|
MnSiO3 (mp-647680) | 0.6906 | 1.255 | 3 |
Ni6P7O24 (mp-504372) | 0.7020 | 0.009 | 3 |
MgTi3P3O13 (mvc-10233) | 0.2195 | 0.123 | 4 |
MgFe3P3O13 (mvc-10531) | 0.0636 | 0.054 | 4 |
MgV3P3O13 (mvc-10532) | 0.1263 | 0.058 | 4 |
ZnCo3P3O13 (mvc-10556) | 0.1203 | 0.154 | 4 |
MgCo3P3O13 (mvc-10586) | 0.1150 | 0.149 | 4 |
Li3V2P4(HO8)2 (mp-850257) | 0.6772 | 0.070 | 5 |
Li3V2P4(HO8)2 (mp-780314) | 0.6875 | 0.060 | 5 |
LiVP2HO8 (mp-781014) | 0.6670 | 0.079 | 5 |
Li3V2P4(HO8)2 (mp-781013) | 0.6668 | 0.151 | 5 |
Li3V2P4(HO8)2 (mp-776714) | 0.6802 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Zn Fe_pv P O |
Final Energy/Atom-6.8160 eV |
Corrected Energy-304.0375 eV
Uncorrected energy = -272.6395 eV
Composition-based energy adjustment (-0.687 eV/atom x 26.0 atoms) = -17.8620 eV
Composition-based energy adjustment (-2.256 eV/atom x 6.0 atoms) = -13.5360 eV
Corrected energy = -304.0375 eV
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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)