Final Magnetic Moment8.000 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-2.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.266 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2PO3F + Fe2PO4F |
Band Gap2.132 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 177.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 243.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 243.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 243.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 243.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 162.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 243.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 162.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 238.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 243.7 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 243.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 238.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 162.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 177.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 155.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 260.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 155.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 264.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 260.8 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 260.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 243.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 243.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 238.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 238.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 162.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 243.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 243.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 243.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 243.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 243.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 243.7 |
C (mp-48) | <1 0 1> | <0 1 1> | 119.0 |
WS2 (mp-224) | <1 1 0> | <1 0 1> | 155.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 243.7 |
C (mp-48) | <1 0 0> | <0 1 0> | 173.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 162.5 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 243.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 119.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 132.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 86.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 243.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 243.7 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 264.3 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 243.7 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 260.8 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 158.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 243.7 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 260.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 238.0 |
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 |
---|---|---|---|
KGa2Cl7 (mp-680577) | 0.6425 | 0.006 | 3 |
Te4P2O13 (mp-29215) | 0.6386 | 0.000 | 3 |
Te(S2O7)2 (mp-752443) | 0.6378 | 0.003 | 3 |
NaPO3 (mp-648072) | 0.6372 | 0.051 | 3 |
ZnTe2O7 (mvc-7083) | 0.6097 | 0.242 | 3 |
CuP2(HO3)2 (mp-720380) | 0.6682 | 0.535 | 4 |
LiSb(PO3)4 (mp-762336) | 0.6476 | 0.082 | 4 |
K2SnP2O7 (mp-554825) | 0.6443 | 0.000 | 4 |
Na2P2PbO7 (mp-555933) | 0.6625 | 0.000 | 4 |
Sr2TaCu2O7 (mvc-309) | 0.6559 | 0.313 | 4 |
K2LiVPO6 (mp-764301) | 0.7403 | 0.081 | 5 |
LiAlSiH2O5 (mp-604430) | 0.7026 | 0.141 | 5 |
RbPHO3F (mp-677138) | 0.6312 | 0.024 | 5 |
SrMgSn(PO4)2 (mvc-2716) | 0.7440 | 0.077 | 5 |
FePH5NO4F (mp-705481) | 0.7136 | 0.658 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: K_sv Fe_pv P O F |
Final Energy/Atom-6.1705 eV |
Corrected Energy-411.7568 eV
-411.7568 eV = -370.2287 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 19.6641 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)