material
Sr4As3
ID:
mp-29424
DOI:
10.17188/1203825
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-1.132 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.585 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 MauguinPbam [55] |
Hall-P 2 2ab |
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) | <0 0 1> | <0 0 1> | 135.8 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 142.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 142.9 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 142.9 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 135.8 |
| KP(HO2)2 (mp-23959) | <1 1 0> | <0 1 0> | 142.9 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 158.9 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 142.9 |
| ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 197.1 |
| YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 197.1 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 158.9 |
| SiC (mp-8062) | <1 1 1> | <0 0 1> | 135.8 |
| ZnO (mp-2133) | <1 0 1> | <1 0 0> | 158.9 |
| Cu (mp-30) | <1 0 0> | <0 1 1> | 197.1 |
| GaTe (mp-542812) | <1 0 0> | <0 0 1> | 135.8 |
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.Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: As Sr_sv |
Final Energy/Atom-4.0908 eV |
Corrected Energy-229.0822 eV
-229.0822 eV = -229.0822 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 402110
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)