material
BaAu
ID:
mp-570775
DOI:
10.17188/1275901
Final Magnetic Moment-0.000 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-0.718 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. |
Density7.98 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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 1> | 107.7 |
| GaAs (mp-2534) | <1 0 0> | <1 1 1> | 308.7 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.7 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 298.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 229.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 85.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 213.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 209.6 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 128.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 321.5 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 328.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 229.9 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 229.9 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 128.1 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 298.9 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 262.7 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.5 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 256.2 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 192.9 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.7 |
| TePb (mp-19717) | <1 0 0> | <1 0 1> | 128.6 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 295.5 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 276.4 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 69.9 |
| Ag (mp-124) | <1 1 0> | <0 1 1> | 215.4 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 262.7 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 229.9 |
| GaSe (mp-1943) | <1 1 1> | <0 0 1> | 229.9 |
| BN (mp-984) | <1 0 0> | <1 1 1> | 77.2 |
| BN (mp-984) | <1 0 1> | <0 1 1> | 161.6 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 128.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 269.3 |
| MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 276.4 |
| Al (mp-134) | <1 1 0> | <0 1 1> | 215.4 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 197.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 53.9 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 42.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 257.2 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 164.2 |
| TeO2 (mp-2125) | <1 1 1> | <1 1 0> | 209.6 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 256.2 |
| SiC (mp-7631) | <1 1 0> | <0 1 1> | 161.6 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 209.6 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 328.4 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 213.5 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 221.1 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 164.2 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 229.9 |
| C (mp-66) | <1 1 1> | <0 1 1> | 269.3 |
| GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 139.7 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SrCa2In2Ge (mp-619206) | 0.6149 | 0.110 | 4 |
| SrAu (mp-30420) | 0.1292 | 0.000 | 2 |
| TmNi (mp-11525) | 0.1596 | 0.000 | 2 |
| DyNi (mp-2738) | 0.1945 | 0.000 | 2 |
| TbNi (mp-672240) | 0.1897 | 0.012 | 2 |
| HoNi (mp-11871) | 0.1916 | 0.000 | 2 |
| Zr2CoP (mp-29152) | 0.6940 | 0.000 | 3 |
| YbGa2Pd (mp-972051) | 0.7133 | 0.000 | 3 |
| Hf2CoP (mp-29154) | 0.6599 | 0.000 | 3 |
| Hf2NiP (mp-5918) | 0.7306 | 0.000 | 3 |
| Ba2PtAu (mp-675690) | 0.2342 | 0.017 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points18 |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Au |
Final Energy/Atom-3.3188 eV |
Corrected Energy-26.5506 eV
-26.5506 eV = -26.5506 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 611634
- 419559
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)