material

Fe2O3
ID:

mp-1078361
Tags: Diiron trioxide High pressure experimental phase Iron(III) oxide

Material Details

Final Magnetic Moment
0.146 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FiM
Formation Energy / Atom
-1.669 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.704 eV

The 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.

Density
5.30 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Fe2O3
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 189439 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMnF3 (mp-763327) 0.3518 0.102 3
LiFeF3 (mp-777362) 0.3082 0.088 3
NdLuSe3 (mp-13327) 0.4197 0.000 3
V(CrC)2 (mp-4253) 0.1843 0.083 3
CeLuS3 (mp-1092225) 0.4293 0.011 3
LiMn3OF5 (mp-767199) 0.6040 0.071 4
LiFe3OF5 (mp-764579) 0.6287 0.472 4
PrMg(AgO3)2 (mvc-9234) 0.6025 0.106 4
CaPr(AgO3)2 (mvc-9268) 0.6167 0.088 4
CaPr(SnO3)2 (mvc-9344) 0.6331 0.132 4
As3Rh (mp-8182) 0.5718 0.000 2
Al2O3 (mp-642363) 0.3006 0.280 2
Cr3C2 (mp-570112) 0.2477 0.030 2
CoP3 (mp-1944) 0.5742 0.000 2
Ga2O3 (mp-13134) 0.0969 0.284 2
Li4V2Cr3Sb3O16 (mp-775451) 0.7406 0.096 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.7057 5.876 5
Li4Mn3V3(WO8)2 (mp-763077) 0.7317 0.038 5
CaLaFeBiO6 (mvc-8967) 0.6971 0.057 5
CaLaCrBiO6 (mvc-9978) 0.7355 0.198 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.electacta.2013.11.125
Fe2O3 and ZnO.Fe3O4 materials were prepared by molten salt method. [...]
10.1002/asia.201301289
F-doped hematite (F-Fe2O3) nanoparticles were synthesized in aqueous solution using microwave irradiation. In a typical procedure, appropriate amounts of iron nitrate (Junsei, Japan), ammonium fluorid [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Fe2O3.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O
Final Energy/Atom
-6.0455 eV
Corrected Energy
-73.6009 eV
Uncorrected energy = -60.4549 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV Corrected energy = -73.6009 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 430559
  • 430558
  • 189439
Submitted by
User remarks:
  • Iron(III) oxide

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)