material
Fe2O3
ID:
mvc-12005
DOI:
10.17188/1318398
Final Magnetic Moment0.042 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.575 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.333 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. |
Density4.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 |
Band Gap0.000 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 269.3 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 157.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 329.1 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 192.2 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 209.4 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 336.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 240.3 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 329.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 288.4 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 329.1 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 269.3 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 339.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 288.4 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 179.5 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 269.3 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 288.4 |
| KCl (mp-23193) | <1 1 1> | <0 1 0> | 144.2 |
| InAs (mp-20305) | <1 0 0> | <0 1 1> | 113.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 329.1 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 339.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 157.7 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 329.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 209.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 336.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 239.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 209.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 329.1 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 299.2 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 209.4 |
| Te2W (mp-22693) | <1 0 0> | <0 1 1> | 283.1 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 288.4 |
| LiF (mp-1138) | <1 0 0> | <0 1 1> | 169.8 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 359.0 |
| YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 164.9 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 119.7 |
| Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 96.1 |
| Ag (mp-124) | <1 0 0> | <0 1 1> | 169.8 |
| TePb (mp-19717) | <1 0 0> | <0 1 1> | 169.8 |
| TePb (mp-19717) | <1 1 1> | <0 1 0> | 144.2 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 288.4 |
| Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 283.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 179.5 |
| Ag (mp-124) | <1 1 1> | <0 1 1> | 339.7 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 149.6 |
| BN (mp-984) | <1 0 1> | <1 0 1> | 160.5 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 269.3 |
| BN (mp-984) | <0 0 1> | <0 1 1> | 169.8 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 149.6 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 299.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Similar Structures
Explanation of dissimilarity measure:
Documentation.
Synthesis Descriptions
Explore more synthesis descriptions for materials of composition Fe2O3.
Text computed by synthesisproject.org.
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-5.4165 eV |
Corrected Energy-134.6226 eV
Uncorrected energy = -108.3306 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.256 eV/atom x 8.0 atoms) = -18.0480 eV
Corrected energy = -134.6226 eV
|
|
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)