material
Er5Bi3
ID:
mp-31466
DOI:
10.17188/1205680
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 OrderingUnknown |
Formation Energy / Atom-0.645 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. |
Density10.48 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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 233.3 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 195.6 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.3 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 233.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 97.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 233.3 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 233.3 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 149.5 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 233.3 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 137.3 |
| YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 249.9 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.0 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 97.8 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 311.0 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 311.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 311.0 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 97.8 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 233.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 249.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 311.0 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 311.0 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 311.0 |
| TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 195.6 |
| TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 97.8 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.3 |
| SiC (mp-7631) | <1 1 0> | <0 1 1> | 249.9 |
| SiC (mp-7631) | <1 1 1> | <0 1 1> | 249.9 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 311.0 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 293.4 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 293.4 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 137.3 |
| C (mp-66) | <1 1 0> | <0 1 0> | 195.6 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 233.3 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 233.3 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 113.1 |
| GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 195.6 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 113.1 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 311.0 |
| PbS (mp-21276) | <1 0 0> | <0 1 0> | 293.4 |
| InP (mp-20351) | <1 1 0> | <0 1 0> | 97.8 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 233.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 311.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 149.5 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 233.3 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 113.1 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 233.3 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 249.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 311.0 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 311.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Dy5Bi3 (mp-31464) | 0.0863 | 0.000 | 2 |
| Y5Bi3 (mp-624187) | 0.1798 | 0.000 | 2 |
| Ho5Bi3 (mp-31465) | 0.0570 | 0.000 | 2 |
| Lu5Sb3 (mp-543051) | 0.1842 | 0.000 | 2 |
| Tb5Bi3 (mp-31463) | 0.1305 | 0.000 | 2 |
| Rb2UF6 (mp-13595) | 0.5387 | 0.000 | 3 |
| Ti20(Sb3Se)3 (mp-530251) | 0.3021 | 0.005 | 3 |
| Cs5(KPb6)3 (mp-581775) | 0.6146 | 0.006 | 3 |
| Th(InBr3)2 (mp-617543) | 0.5558 | 0.000 | 3 |
| K2ZrF6 (mp-13596) | 0.5711 | 0.001 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Bi |
Final Energy/Atom-4.9572 eV |
Corrected Energy-158.6295 eV
-158.6295 eV = -158.6295 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 107266
Submitted by
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)