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 OrderingNon-magnetic |
Formation Energy / Atom-2.941 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.158 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY3SbO7 + Sb + CaO + Ca2Sb2O7 |
Band Gap2.875 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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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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) | <1 0 0> | <1 0 0> | 191.1 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 267.5 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 305.7 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 267.5 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 100.5 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 305.7 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 152.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 152.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 122.8 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 343.9 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 200.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 114.6 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 152.9 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 305.7 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 114.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 343.9 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 38.2 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.5 |
| Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 100.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 152.9 |
| Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 100.5 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 229.3 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 267.5 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 343.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 205.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 191.1 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 343.9 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 191.1 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 191.1 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 76.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 191.2 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 343.9 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 245.5 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 305.7 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 105.5 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 267.5 |
| MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 267.5 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 286.8 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 305.7 |
| Al (mp-134) | <1 0 0> | <1 0 1> | 245.5 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 305.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 105.5 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 210.9 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 305.7 |
| SiC (mp-7631) | <1 0 0> | <1 0 0> | 191.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 191.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 191.1 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 267.5 |
| SiC (mp-7631) | <1 0 1> | <1 0 0> | 191.1 |
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 |
|---|---|---|---|
| Li2Mn2Si2O7 (mp-767364) | 0.6518 | 0.079 | 4 |
| LiMnPO4 (mp-868320) | 0.6184 | 0.064 | 4 |
| Li2Fe2Si2O7 (mp-762576) | 0.6412 | 0.076 | 4 |
| Li3CoO2F (mp-764007) | 0.6408 | 0.098 | 4 |
| Li2MnOF3 (mp-765036) | 0.6164 | 0.093 | 4 |
| LiP5 (mp-2412) | 0.7303 | 0.013 | 2 |
| Cu11S16 (mp-675278) | 0.6542 | 0.229 | 2 |
| Li2AgF4 (mp-760781) | 0.5862 | 0.053 | 3 |
| Li2MnF4 (mp-763088) | 0.5554 | 0.056 | 3 |
| Li10Ti4O13 (mp-772260) | 0.6144 | 0.085 | 3 |
| Li2FeF4 (mp-777451) | 0.6148 | 0.050 | 3 |
| Li5NiO4 (mp-779850) | 0.5970 | 0.093 | 3 |
| Sr2AlV2GaO7 (mvc-350) | 0.7355 | 0.334 | 5 |
| Sr2AlGaCu2O7 (mvc-10745) | 0.7483 | 0.092 | 5 |
| Li5Co2Cu2(PO4)4 (mp-766608) | 0.7179 | 0.063 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Y_sv Sb O |
Final Energy/Atom-6.9137 eV |
Corrected Energy-131.4690 eV
-131.4690 eV = -124.4461 eV (uncorrected energy) - 7.0229 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)