material
V13O16
ID:
mp-505775
DOI:
10.17188/1262750
Final Magnetic Moment65.626 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-1.652 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.678 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + V |
Band Gap0.011 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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] |
|---|---|---|---|
| AlN (mp-661) | <1 1 0> | <1 0 0> | 243.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 172.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 243.4 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 243.4 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 243.4 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 243.4 |
| SiC (mp-7631) | <1 1 0> | <1 0 0> | 243.4 |
| WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 243.4 |
| ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 172.1 |
| LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 172.1 |
| SiC (mp-7631) | <1 1 1> | <1 0 0> | 243.4 |
| TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 172.1 |
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+U |
Energy Cutoff520 eV |
# of K-points6 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: O V_pv |
Final Energy/Atom-7.3032 eV |
Corrected Energy-489.7883 eV
-489.7883 eV = -423.5830 eV (uncorrected energy) - 43.7320 eV (MP Advanced Correction) - 22.4733 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 77708
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)