material
USbAs
ID:
mp-20803
DOI:
10.17188/1196009
Final Magnetic Moment3.593 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-0.496 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density10.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUSb2 + Sb + U3As4 |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | <1 0 1> | 193.3 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 196.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 154.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.2 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 49.0 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 154.1 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 348.0 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 256.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 239.7 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 193.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 222.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 205.4 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 294.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 116.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 147.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.6 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 154.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 342.4 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 205.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.2 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.3 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 348.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 119.8 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 85.6 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 188.3 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 273.9 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 49.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 98.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.2 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 270.7 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 154.7 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.0 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 17.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 85.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.1 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 205.4 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 325.3 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 273.9 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 270.7 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 17.1 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 49.0 |
| Ag (mp-124) | <1 1 1> | <1 1 0> | 245.1 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 256.8 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| USb2 (mp-2707) | 0.4512 | 0.000 | 2 |
| UAs2 (mp-1657) | 0.3999 | 0.000 | 2 |
| UBi2 (mp-569858) | 0.4111 | 0.049 | 2 |
| UP2 (mp-413) | 0.4194 | 0.002 | 2 |
| NpAs2 (mp-19867) | 0.3232 | 0.000 | 2 |
| UAsS (mp-4374) | 0.3045 | 0.000 | 3 |
| UGeS (mp-20913) | 0.2559 | 0.000 | 3 |
| UBiSb (mp-980664) | 0.2385 | 0.036 | 3 |
| USbSe (mp-9937) | 0.2184 | 0.000 | 3 |
| NpAsS (mp-15691) | 0.2963 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: As Sb U |
Final Energy/Atom-7.1885 eV |
Corrected Energy-43.1309 eV
-43.1309 eV = -43.1309 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 9801
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)