Final Magnetic Moment24.303 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-2.786 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.036 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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 287.8 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 216.3 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 216.3 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 287.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 287.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 216.3 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 216.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 288.3 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 287.8 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 216.3 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 72.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 287.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 216.3 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 72.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 287.8 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 72.1 |
| BN (mp-984) | <0 0 1> | <1 0 -1> | 131.0 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 288.3 |
| BN (mp-984) | <1 0 1> | <1 0 -1> | 262.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 216.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 216.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 131.0 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 287.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 95.9 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 287.8 |
| TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 287.8 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 288.3 |
| NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 287.8 |
| MgO (mp-1265) | <1 1 0> | <0 1 0> | 288.3 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 262.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 288.3 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 262.1 |
| SiC (mp-11714) | <0 0 1> | <0 1 0> | 288.3 |
| SiC (mp-11714) | <1 0 0> | <0 1 0> | 216.3 |
| SiC (mp-11714) | <1 1 0> | <0 1 0> | 216.3 |
| C (mp-66) | <1 1 0> | <0 1 0> | 72.1 |
| GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 216.3 |
| GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 288.3 |
| GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 287.8 |
| Au (mp-81) | <1 1 0> | <0 1 0> | 72.1 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 287.8 |
| WS2 (mp-224) | <1 1 0> | <0 1 1> | 240.0 |
| C (mp-48) | <1 0 0> | <0 1 0> | 288.3 |
| C (mp-48) | <1 0 1> | <0 1 1> | 120.0 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 240.0 |
| KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 216.3 |
| WSe2 (mp-1821) | <1 0 0> | <1 1 -1> | 149.5 |
| LaF3 (mp-905) | <1 0 0> | <0 1 0> | 216.3 |
| LaF3 (mp-905) | <1 0 1> | <0 0 1> | 287.8 |
| ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 216.3 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| NaBi(PO3)4 (mp-23621) | 0.1160 | 0.000 | 4 |
| NaGd(PO3)4 (mp-561131) | 0.0870 | 0.000 | 4 |
| NdAg(PO3)4 (mp-541041) | 0.1227 | 0.000 | 4 |
| NaCe(PO3)4 (mp-561049) | 0.1299 | 0.000 | 4 |
| LaAg(PO3)4 (mp-558465) | 0.1384 | 0.000 | 4 |
| Zr(PO3)4 (mp-557909) | 0.4835 | 0.000 | 3 |
| Ce(PO3)4 (mp-1019593) | 0.4796 | 0.000 | 3 |
| Sb(PO3)4 (mp-26150) | 0.4812 | 0.053 | 3 |
| Bi(PO3)4 (mp-26574) | 0.4206 | 0.030 | 3 |
| Bi(PO3)4 (mp-673020) | 0.5192 | 0.029 | 3 |
| KGd2Cu(MoO4)4 (mp-698120) | 0.5749 | 0.018 | 5 |
| SrZnP2(HO4)2 (mp-697018) | 0.5330 | 0.850 | 5 |
| LiNd2Tl(MoO4)4 (mp-630880) | 0.5964 | 0.007 | 5 |
| KLiNd2(MoO4)4 (mp-636225) | 0.5717 | 0.000 | 5 |
| KHo2Cu(MoO4)4 (mp-699660) | 0.5791 | 0.011 | 5 |
| NaZnP2HClO7 (mp-738635) | 0.7004 | 0.214 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points3 |
U Values-- |
PseudopotentialsVASP PAW: Eu Na_pv P O |
Final Energy/Atom-7.4551 eV |
Corrected Energy-570.4738 eV
-570.4738 eV = -536.7639 eV (uncorrected energy) - 33.7099 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)