material
Na5CrHO4
ID:
mp-758584
Final Magnetic Moment0.750 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.565 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density2.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCrO2 + NaHO + Na2O + NaH |
Band Gap0.069 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 249.5 |
| YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 161.3 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 124.8 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 161.3 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 250.5 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.5 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 161.3 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 176.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 102.2 |
| BN (mp-984) | <1 0 1> | <0 1 1> | 161.3 |
| C (mp-48) | <1 0 0> | <0 1 0> | 249.5 |
| C (mp-48) | <1 0 1> | <0 1 1> | 161.3 |
| Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 102.2 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 125.3 |
| CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 124.8 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 125.3 |
| C (mp-66) | <1 0 0> | <0 0 1> | 102.2 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 249.5 |
| TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 161.3 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 250.5 |
| SiC (mp-11714) | <1 0 0> | <0 1 0> | 124.8 |
| SiC (mp-11714) | <1 1 0> | <0 1 1> | 161.3 |
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-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv H O |
Final Energy/Atom-4.6991 eV |
Corrected Energy-452.0978 eV
-452.0978 eV = -413.5205 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 16.1040 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)