Final Magnetic Moment1.002 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-2.507 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoP2O7 + Mo2P3O13 + Mo(PO3)5 + LiPO3 |
Band Gap1.465 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 296.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 296.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 177.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 296.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 236.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 251.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 296.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 236.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 296.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 142.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 138.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 177.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 190.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 190.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 236.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 142.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 296.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 142.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 236.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 296.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 138.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 177.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 236.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 296.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 296.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 296.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 296.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 177.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 177.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 190.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 177.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 142.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 236.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 236.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 177.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 296.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 177.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 296.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 236.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 296.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 236.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 296.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 296.0 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 236.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 236.8 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 236.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeP4O11 (mp-746730) | 0.3929 | 0.087 | 3 |
Mo(PO3)4 (mp-705035) | 0.3913 | 0.054 | 3 |
V(PO3)3 (mp-705305) | 0.4095 | 0.163 | 3 |
NiP4O11 (mp-764190) | 0.3956 | 0.009 | 3 |
ZnP4O11 (mp-774868) | 0.3869 | 0.006 | 3 |
LiP4WO13 (mp-763403) | 0.2654 | 0.002 | 4 |
LiP4WO12 (mp-762190) | 0.4267 | 0.059 | 4 |
LiSb(PO3)4 (mp-504340) | 0.4270 | 0.042 | 4 |
LiSn(PO3)4 (mp-757616) | 0.4344 | 0.078 | 4 |
TaAgP4O13 (mp-15750) | 0.3715 | 0.000 | 4 |
Cr19O48 (mp-850874) | 0.6876 | 0.167 | 2 |
V5O12 (mp-776915) | 0.5783 | 0.032 | 2 |
Cr19O48 (mp-780521) | 0.7206 | 0.085 | 2 |
Cr3O8 (mp-557959) | 0.7429 | 0.048 | 2 |
LiBS4(ClO3)4 (mp-555090) | 0.5692 | 0.005 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.5925 | 0.061 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.6470 | 0.130 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.6772 | 0.030 | 5 |
Cs2SiP4(HO7)2 (mp-697078) | 0.6836 | 0.000 | 5 |
RbScBP2HO9 (mp-23809) | 0.6365 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.5399 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.5620 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.6540 | 0.025 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6528 | 0.118 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Li_sv Mo_pv P O |
Final Energy/Atom-7.0370 eV |
Corrected Energy-585.4520 eV
-585.4520 eV = -534.8089 eV (uncorrected energy) - 36.5191 eV (MP Anion Correction) - 14.1240 eV (MP Advanced Correction)
|
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)