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
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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) | <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.
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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-138.6220 eV
-138.6220 eV = -108.3306 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 8.4275 eV (MP Anion 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)