Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.192 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.195 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP(HO2)2 + Fe2P2O7 + LiFe(PO3)3 + PH3O4 |
Band Gap3.618 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/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 262.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 245.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 221.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 175.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 294.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 221.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 294.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 294.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 294.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 108.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 110.4 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 122.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 294.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 221.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 221.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 294.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 122.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 294.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 294.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 245.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 245.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 294.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 221.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 108.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 294.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 108.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 108.8 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 196.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 294.8 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 175.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 108.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 175.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 294.6 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 175.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 294.6 |
Si (mp-149) | <1 1 0> | <0 1 0> | 294.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 294.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 294.8 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 294.6 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 0> | 262.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 196.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 217.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 217.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 108.8 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 294.6 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 175.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 217.6 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 294.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 196.6 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 262.8 |
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 |
---|---|---|---|
NiP2O7 (mp-689834) | 0.5842 | 0.108 | 3 |
TaAsO5 (mvc-5357) | 0.5140 | 0.165 | 3 |
Si2WO7 (mvc-4514) | 0.5414 | 0.363 | 3 |
Si2TeO7 (mvc-4099) | 0.6039 | 0.298 | 3 |
MnP2O7 (mp-697805) | 0.5386 | 0.165 | 3 |
CdH2(SO4)2 (mp-756998) | 0.5481 | 0.006 | 4 |
NaPH4O5 (mp-720825) | 0.4343 | 0.032 | 4 |
Co2P2H4O9 (mp-541410) | 0.4885 | 0.007 | 4 |
Fe2P2H4O9 (mp-541954) | 0.5042 | 0.000 | 4 |
Fe2P2H4O9 (mp-634459) | 0.5016 | 0.000 | 4 |
V9O22 (mp-777107) | 0.7268 | 0.090 | 2 |
Na6TeP6(H2O5)6 (mp-707787) | 0.5388 | 0.167 | 5 |
KFe2P2H5O11 (mp-735566) | 0.5467 | 0.197 | 5 |
LiMnP3(HO5)2 (mp-780095) | 0.1988 | 0.232 | 5 |
MgB2P2H8O13 (mp-542843) | 0.4668 | 0.012 | 5 |
LiVSO4F3 (mp-769603) | 0.5245 | 0.088 | 5 |
InBP2H5NO9 (mp-752709) | 0.5973 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.5608 | 0.100 | 6 |
VBP2H5NO9 (mp-25798) | 0.5993 | 0.000 | 6 |
AlBP2H5NO9 (mp-24757) | 0.6016 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6726 | 0.119 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6883 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P H O |
Final Energy/Atom-6.4757 eV |
Corrected Energy-479.3743 eV
-479.3743 eV = -440.3507 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 10.9320 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)