material
Ca2As3
ID:
mp-31010
DOI:
10.17188/1205342
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 OrderingNM |
Formation Energy / Atom-0.879 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. |
Density4.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.166 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
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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Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.0 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 197.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 161.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.0 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 282.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 211.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 70.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 213.0 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 211.6 |
| GaSe (mp-1943) | <1 0 0> | <1 0 0> | 213.0 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 211.6 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.0 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 70.5 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 70.5 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 242.5 |
| Ag (mp-124) | <1 1 1> | <1 0 -1> | 242.5 |
| GaSe (mp-1943) | <1 0 1> | <1 0 0> | 213.0 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 161.6 |
| TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 70.5 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 80.8 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 282.1 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 242.5 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 242.5 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 213.0 |
| Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 211.6 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 282.1 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 166.1 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 180.4 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 141.0 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 282.1 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 282.1 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 70.5 |
| PbS (mp-21276) | <1 1 0> | <1 0 -1> | 242.5 |
| C (mp-66) | <1 0 0> | <1 0 -1> | 242.5 |
| C (mp-66) | <1 1 1> | <1 1 0> | 197.3 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 161.6 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 282.1 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 70.5 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 70.5 |
| InP (mp-20351) | <1 1 0> | <1 0 -1> | 242.5 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 161.7 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 141.0 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 282.1 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 161.6 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 70.5 |
| Au (mp-81) | <1 1 0> | <1 0 -1> | 242.5 |
| C (mp-48) | <1 0 0> | <0 0 1> | 282.1 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 211.6 |
| Au (mp-81) | <1 1 1> | <1 0 -1> | 242.5 |
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 |
|---|---|---|---|
| CeAgP2 (mp-675111) | 0.6845 | 0.222 | 3 |
| CeCu4Sn (mp-640286) | 0.6869 | 0.181 | 3 |
| KBi2F7 (mp-675634) | 0.6484 | 0.069 | 3 |
| Na2Sr3P4 (mp-676212) | 0.6834 | 0.122 | 3 |
| BaYF5 (mp-778071) | 0.6643 | 0.073 | 3 |
| NaSb (mp-7944) | 0.6190 | 0.000 | 2 |
| Eu3As4 (mp-608321) | 0.5069 | 0.020 | 2 |
| Sr3As4 (mp-15339) | 0.6030 | 0.000 | 2 |
| Sr2Sb3 (mp-16897) | 0.4215 | 0.000 | 2 |
| Ba2Sb3 (mp-16922) | 0.3696 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv As |
Final Energy/Atom-4.4764 eV |
Corrected Energy-179.0541 eV
-179.0541 eV = -179.0541 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 43876
Submitted by
User remarks:
- Calcium arsenide (2/3)
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)