material
AsRu
ID:
mp-15650
DOI:
10.17188/1191295
Final Magnetic Moment0.029 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-0.267 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density9.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs2Ru + Ru |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 318.4 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 64.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 289.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 111.2 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 135.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 212.7 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 125.4 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 193.9 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 193.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 367.3 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.7 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 96.7 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 96.7 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 237.0 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 107.7 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 222.3 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 150.8 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 237.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 86.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 188.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 237.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 144.7 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 258.5 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 280.1 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.5 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 135.3 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.7 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 258.5 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 111.2 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 290.0 |
| InAs (mp-20305) | <1 1 0> | <0 1 1> | 260.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 135.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 96.7 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 185.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 96.7 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 58.0 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 125.4 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 85.7 |
| CdS (mp-672) | <1 0 1> | <0 1 1> | 260.5 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 250.8 |
| CdS (mp-672) | <1 1 1> | <1 0 1> | 209.0 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.3 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 96.7 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 111.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 270.7 |
| Te2W (mp-22693) | <1 0 0> | <0 1 0> | 193.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 209.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| FeAs (mp-427) | 0.2194 | 0.000 | 2 |
| FeP (mp-1005) | 0.1583 | 0.000 | 2 |
| SbRu (mp-7565) | 0.2543 | 0.050 | 2 |
| GeRh (mp-22239) | 0.1720 | 0.000 | 2 |
| GeIr (mp-208) | 0.2365 | 0.000 | 2 |
| Rb2ZrTe3 (mp-29603) | 0.7254 | 0.000 | 3 |
| Li(SiRh)2 (mp-975044) | 0.7399 | 0.000 | 3 |
| Ni2GeP (mp-618929) | 0.7399 | 0.034 | 3 |
| LiNi9S10 (mp-676685) | 0.6861 | 0.101 | 3 |
| LiMoS2 (mp-30248) | 0.6384 | 0.022 | 3 |
| H2 (mp-570752) | 0.6972 | 0.000 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: As Ru_pv |
Final Energy/Atom-7.2298 eV |
Corrected Energy-57.8383 eV
-57.8383 eV = -57.8383 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 42577
- 611293
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)