material
Cs2CoSiO4
ID:
mp-542168
DOI:
10.17188/1266442
Final Magnetic Moment6.006 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-2.340 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. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.720 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
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) | <1 0 1> | <1 1 0> | 232.3 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 339.1 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 193.8 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 242.2 |
| GaAs (mp-2534) | <1 1 1> | <1 1 0> | 116.2 |
| BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 269.0 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 242.2 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 339.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 145.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 226.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 242.2 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 232.3 |
| LiF (mp-1138) | <1 0 0> | <0 1 1> | 269.0 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 48.4 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 129.8 |
| TePb (mp-19717) | <1 1 1> | <1 1 0> | 232.3 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 242.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 232.3 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.2 |
| BN (mp-984) | <1 1 0> | <0 1 1> | 269.0 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 242.2 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 290.7 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 48.4 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.4 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 339.1 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 211.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 242.2 |
| Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 242.2 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 150.9 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.4 |
| KCl (mp-23193) | <1 1 1> | <0 1 1> | 269.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 96.9 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 48.4 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 193.8 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 301.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 301.8 |
| CdTe (mp-406) | <1 1 1> | <1 1 0> | 232.3 |
| InAs (mp-20305) | <1 1 1> | <0 1 1> | 269.0 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 48.4 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 116.2 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 242.2 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 259.5 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 96.9 |
| TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 145.3 |
| TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 242.2 |
| SiC (mp-7631) | <0 0 1> | <1 1 0> | 116.2 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 242.2 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 226.4 |
| Te2W (mp-22693) | <0 1 0> | <0 1 1> | 269.0 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 290.7 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cs2LiAsO4 (mp-14364) | 0.3178 | 0.000 | 4 |
| Rb2LiAsO4 (mp-14363) | 0.5314 | 0.000 | 4 |
| Cs2LiVO4 (mp-541190) | 0.4312 | 0.000 | 4 |
| Rb2LiVO4 (mp-19123) | 0.4971 | 0.000 | 4 |
| Cs2LiMnO4 (mp-18722) | 0.3675 | 0.000 | 4 |
| CrBiO5 (mvc-9134) | 0.7189 | 0.134 | 3 |
| BiMoO5 (mvc-9130) | 0.7123 | 0.195 | 3 |
| BiWO5 (mvc-9129) | 0.7107 | 0.279 | 3 |
| BaSiN2 (mp-3777) | 0.5736 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points216 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: O Si Co Cs_sv |
Final Energy/Atom-6.0029 eV |
Corrected Energy-105.4130 eV
-105.4130 eV = -96.0467 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 93878
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)