Final Magnetic Moment1.045 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-2.442 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbP2O7 + LiPO3 + P2O5 |
Band Gap0.112 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) | <1 1 1> | <0 1 0> | 289.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 289.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 193.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 289.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 289.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 136.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 136.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 289.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 289.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 136.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 166.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 152.3 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 289.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 289.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 152.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 152.3 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 289.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 152.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 289.7 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 136.0 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 152.3 |
C (mp-48) | <0 0 1> | <0 1 0> | 289.7 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 136.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 160.1 |
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 |
---|---|---|---|
P4WO12 (mp-767578) | 0.4485 | 0.042 | 3 |
Sb(PO3)4 (mp-684083) | 0.3948 | 0.069 | 3 |
MnP2O7 (mp-540069) | 0.4736 | 0.124 | 3 |
Cr(PO3)4 (mp-689920) | 0.4429 | 0.058 | 3 |
Mn(PO3)4 (mp-697777) | 0.4100 | 0.106 | 3 |
LiMo(PO3)5 (mp-695791) | 0.4961 | 0.052 | 4 |
LiP5WO15 (mp-773952) | 0.5210 | 0.031 | 4 |
LiCr(PO3)5 (mp-705030) | 0.4037 | 0.152 | 4 |
LiSn(PO3)3 (mp-684509) | 0.5309 | 0.041 | 4 |
LiSn2P5O16 (mp-757964) | 0.4839 | 0.100 | 4 |
Cr19O48 (mp-850874) | 0.7435 | 0.167 | 2 |
V5O12 (mp-776915) | 0.6993 | 0.032 | 2 |
RbLiV(PO4)2 (mp-764302) | 0.6358 | 0.056 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.5832 | 0.005 | 5 |
LiS2N(O2F)2 (mp-559971) | 0.6121 | 0.089 | 5 |
LiVSO4F3 (mp-769603) | 0.6371 | 0.088 | 5 |
TiP4H8N2O13 (mp-603612) | 0.5560 | 0.026 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6858 | 0.030 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6167 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.5913 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.6616 | 0.025 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6370 | 0.119 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb P O |
Final Energy/Atom-6.8417 eV |
Corrected Energy-644.2052 eV
-644.2052 eV = -602.0678 eV (uncorrected energy) - 42.1374 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)