Final Magnetic Moment-2.235 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-0.709 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. |
Density6.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 0 0> | 235.5 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 264.5 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 164.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 129.4 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 301.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 164.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 301.2 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 258.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 164.3 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 60.2 |
| GaP (mp-2490) | <1 1 0> | <0 1 1> | 129.4 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 301.2 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 132.2 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 180.7 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 164.3 |
| TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 132.2 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 180.7 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 180.7 |
| PbSe (mp-2201) | <1 1 0> | <1 1 0> | 164.3 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 301.2 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 180.7 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 129.4 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 129.4 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 60.2 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 164.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 301.2 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 301.2 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 114.6 |
| MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 258.9 |
| MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 258.9 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 229.1 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 235.5 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 235.5 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 301.2 |
| Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 229.1 |
| Si (mp-149) | <1 0 0> | <0 0 1> | 60.2 |
| Si (mp-149) | <1 1 0> | <0 1 1> | 129.4 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 301.2 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 301.2 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 180.7 |
| Au (mp-81) | <1 0 0> | <0 1 0> | 229.1 |
| CdSe (mp-2691) | <1 1 0> | <1 1 0> | 164.3 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 301.2 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 240.9 |
| C (mp-48) | <1 0 0> | <0 1 0> | 114.6 |
| C (mp-48) | <1 1 0> | <1 0 1> | 132.2 |
| C (mp-48) | <1 1 1> | <1 0 0> | 235.5 |
| SiC (mp-7631) | <1 0 0> | <0 1 0> | 229.1 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 240.9 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| KTh(SbSe3)2 (mp-568904) | 0.7491 | 0.000 | 4 |
| BaLa(BiS3)2 (mp-555699) | 0.7448 | 0.000 | 4 |
| Nd5Si4 (mp-640791) | 0.0998 | 0.017 | 2 |
| Dy5Si4 (mp-542828) | 0.2573 | 0.019 | 2 |
| Ho5Si4 (mp-542829) | 0.3005 | 0.021 | 2 |
| Er5Si4 (mp-568446) | 0.2329 | 0.022 | 2 |
| Er5Si4 (mp-775) | 0.4194 | 0.022 | 2 |
| Sc2Re3Si4 (mp-16794) | 0.6077 | 0.000 | 3 |
| Ce2Sc3Si4 (mp-505512) | 0.5696 | 0.000 | 3 |
| U2Ti3Si4 (mp-22814) | 0.5697 | 0.023 | 3 |
| Ca2In4Au3 (mp-630875) | 0.6344 | 0.000 | 3 |
| Pr2Sc3Si4 (mp-568831) | 0.5651 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Si |
Final Energy/Atom-5.7419 eV |
Corrected Energy-206.7096 eV
-206.7096 eV = -206.7096 eV (uncorrected energy)
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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)