material
VZnSe2O7
ID:
mp-566895
DOI:
10.17188/1273597
Final Magnetic Moment3.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-1.708 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.090 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 153.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.7 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 307.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 256.1 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 172.2 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 226.3 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 204.9 |
| TePb (mp-19717) | <1 0 0> | <1 0 1> | 172.2 |
| Ag (mp-124) | <1 0 0> | <1 0 1> | 172.2 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 201.8 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 153.7 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 307.3 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 256.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 307.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 226.3 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 219.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 226.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 307.3 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 307.3 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 96.9 |
| CdTe (mp-406) | <1 0 0> | <1 1 1> | 179.6 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 96.9 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 100.9 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 256.1 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 307.3 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 307.3 |
| GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 307.3 |
| GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 226.3 |
| GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 307.3 |
| Mg (mp-153) | <1 0 1> | <0 1 0> | 153.7 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 172.2 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 109.6 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 153.7 |
| LaF3 (mp-905) | <1 1 0> | <0 0 1> | 96.9 |
| GaP (mp-2490) | <1 0 0> | <0 1 0> | 153.7 |
| C (mp-66) | <1 1 0> | <1 0 0> | 201.8 |
| GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 219.2 |
| TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 307.3 |
| TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 226.3 |
| TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 307.3 |
| Ni (mp-23) | <1 1 0> | <1 0 -1> | 292.3 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 256.1 |
| InSb (mp-20012) | <1 0 0> | <1 1 1> | 179.6 |
| NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 226.3 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 290.7 |
| TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 219.2 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 193.8 |
| Ni (mp-23) | <1 0 0> | <0 1 0> | 204.9 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 256.1 |
| C (mp-48) | <1 1 0> | <1 0 -1> | 97.4 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Zn Se O |
Final Energy/Atom-5.8254 eV |
Corrected Energy-282.7082 eV
-282.7082 eV = -256.3161 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 249713
Submitted by
User remarks:
- High pressure experimental phase
- Zinc vanadium(IV) diselenate(IV)
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)