Final Magnetic Moment0.003 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-2.254 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbPO4 + Sb2O3 + CO2 + Li3PO4 |
Band Gap3.220 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 359.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 143.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 316.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 226.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 225.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 263.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 135.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 287.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 309.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 271.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 179.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 179.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 143.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 180.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 247.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 323.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 270.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 270.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 135.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 309.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 271.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 263.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 135.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 287.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 263.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 67.7 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 244.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 143.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 300.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 150.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 150.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 263.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 179.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 107.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 287.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 316.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 231.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 271.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 107.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 225.4 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 225.4 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 270.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 215.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 180.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 316.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 226.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 287.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 300.6 |
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 |
---|---|---|---|
Hg2SeO5 (mp-30123) | 0.7299 | 0.000 | 3 |
Li3Fe3(BO3)4 (mp-767662) | 0.6313 | 0.079 | 4 |
CaGaBO4 (mp-557855) | 0.6036 | 0.000 | 4 |
CaAlBO4 (mp-559759) | 0.5969 | 0.000 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.6364 | 0.001 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6130 | 0.062 | 4 |
Li3MnPCO7 (mp-771525) | 0.3910 | 0.060 | 5 |
Li5Mn2P2(CO7)2 (mp-770317) | 0.3868 | 0.046 | 5 |
Li5Mn2P2(CO7)2 (mp-770047) | 0.3587 | 0.040 | 5 |
Li5Mn2P2(CO7)2 (mp-770157) | 0.3759 | 0.044 | 5 |
Li2BiPCO7 (mp-768216) | 0.3240 | 0.048 | 5 |
Li12MnFe3P4(CO7)4 (mp-767694) | 0.4485 | 0.040 | 6 |
Li12CrFe3P4(CO7)4 (mp-767748) | 0.4508 | 0.047 | 6 |
Li12Mn3CrP4(CO7)4 (mp-767734) | 0.4532 | 0.060 | 6 |
Li12Mn3FeP4(CO7)4 (mp-767262) | 0.4418 | 0.050 | 6 |
Li6MnFeP2(CO7)2 (mp-767285) | 0.4452 | 0.047 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb P C O |
Final Energy/Atom-6.6046 eV |
Corrected Energy-168.3422 eV
-168.3422 eV = -158.5101 eV (uncorrected energy) - 9.8321 eV (MP Anion 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)