Final Magnetic Moment28.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.987 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.016 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 223.0 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 223.0 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 278.8 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 223.0 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 278.8 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 223.0 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 334.5 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.8 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 167.3 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 237.0 |
| KCl (mp-23193) | <1 1 1> | <0 1 0> | 223.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 316.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 316.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 223.0 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 278.8 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 334.5 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 223.0 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.8 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 316.0 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 223.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 111.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 111.5 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 167.3 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 167.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 279.8 |
| TePb (mp-19717) | <1 1 1> | <0 1 0> | 223.0 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 278.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 223.0 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 223.0 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 223.0 |
| BN (mp-984) | <1 1 1> | <0 1 1> | 316.0 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 111.5 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 111.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 223.0 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 316.0 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 223.0 |
| CdTe (mp-406) | <1 1 1> | <0 1 0> | 223.0 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 223.0 |
| SiC (mp-7631) | <1 0 0> | <0 1 1> | 316.0 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 223.0 |
| MgO (mp-1265) | <1 1 0> | <0 1 0> | 278.8 |
| MgO (mp-1265) | <1 1 1> | <0 1 0> | 223.0 |
| GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 223.0 |
| GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 334.5 |
| GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 316.0 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 167.3 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 192.8 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 223.0 |
| C (mp-66) | <1 0 0> | <0 1 1> | 316.0 |
| TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 223.0 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| KNd2CuS4 (mp-11603) | 0.1155 | 0.000 | 4 |
| CsSm2CuSe4 (mp-16445) | 0.0614 | 0.000 | 4 |
| CsNd2CuSe4 (mp-862772) | 0.0679 | 0.000 | 4 |
| RbSm2CuS4 (mp-10835) | 0.0392 | 0.000 | 4 |
| RbNd2CuS4 (mp-10834) | 0.0697 | 0.000 | 4 |
| Mg(AgO2)2 (mvc-6082) | 0.6507 | 0.136 | 3 |
| Ca(BiO2)2 (mvc-6520) | 0.6286 | 0.109 | 3 |
| Mg(BiO2)2 (mvc-6076) | 0.6786 | 0.274 | 3 |
| Mg(MoO2)2 (mvc-6718) | 0.6467 | 0.165 | 3 |
| Mg(WO2)2 (mvc-6398) | 0.6920 | 0.386 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points48 |
U Values-- |
PseudopotentialsVASP PAW: S Cu_pv Rb_sv Gd |
Final Energy/Atom-7.8772 eV |
Corrected Energy-131.3425 eV
-131.3425 eV = -126.0348 eV (uncorrected energy) - 5.3077 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)