Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-1.728 eV

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

Energy Above Hull / Atom
0.000 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.

5.61 g/cm3

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

Decomposes To
Band Gap
2.303 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
C2/m [12]
-C 2y
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

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  • 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%)


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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Synthesis Descriptions

CaO powder with a purity of 99.9pct and SiO2 powder with a purity of 99.5pct were supplied by Sigma Aldrich Chemie (Munich, Germany). SiO2 and CaO powders were dried prior to weighing. FeO (wustite) [...]
FeO: An equimolar mixture of reagent-grade Fe3O4 and Fe powder was melted at 1723K (1450C) for 1hour with argon gas by using ferrous crucible, and then it was dumped on a steel plate with argon bl [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition FeO.

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Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Fe: 5.3 eV
Final Energy/Atom
-6.7190 eV
Corrected Energy
-65.5241 eV
Uncorrected energy = -53.7521 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV Corrected energy = -65.5241 eV

Detailed input parameters and outputs for all calculations

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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)