material
UAs2
ID:
mp-1657
DOI:
10.17188/1192037
Final Magnetic Moment3.075 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-0.655 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. |
Density10.13 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- 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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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 314.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 314.1 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 282.7 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 142.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 285.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 188.5 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 288.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 128.4 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.4 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 224.6 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 178.6 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 285.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 192.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 251.3 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 345.5 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 160.4 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 172.8 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 178.6 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 90.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.5 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 285.8 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 226.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.4 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 224.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.7 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 141.4 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 240.1 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 204.2 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 285.8 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 136.1 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 96.3 |
| GaSe (mp-1943) | <0 0 1> | <1 0 1> | 250.1 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 314.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 256.7 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 78.5 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 15.7 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 141.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 226.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 181.5 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 181.5 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.4 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 136.1 |
| TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 226.9 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| USb2 (mp-2707) | 0.1059 | 0.000 | 2 |
| PaAs2 (mp-11106) | 0.0915 | 0.000 | 2 |
| UBi2 (mp-569858) | 0.1236 | 0.049 | 2 |
| UP2 (mp-413) | 0.0434 | 0.002 | 2 |
| NpAs2 (mp-19867) | 0.0964 | 0.000 | 2 |
| UAsS (mp-4374) | 0.2359 | 0.000 | 3 |
| UBiTe (mp-972408) | 0.1140 | 0.000 | 3 |
| ThAsS (mp-1019358) | 0.2033 | 0.000 | 3 |
| ThSbSe (mp-1019359) | 0.1396 | 0.000 | 3 |
| ThBiTe (mp-1019362) | 0.1995 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: As U |
Final Energy/Atom-7.5247 eV |
Corrected Energy-45.1485 eV
-45.1485 eV = -45.1485 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 44081
- 107523
- 66765
- 611529
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)