material

FeO
ID:

mp-18905
DOI:

10.17188/1193609

Tags: Wuestite Iron oxide

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
AFM
Formation Energy / Atom
-1.263 eV

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

Energy Above Hull / Atom
0.465 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
5.61 g/cm3

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

Decomposes To
FeO
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
4/mmm
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 31081 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 149.1
Si (mp-149) <1 0 0> <1 0 0> 0.006 149.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.009 279.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.021 223.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.024 225.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.024 105.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.026 210.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.026 225.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.027 210.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.029 149.1
BN (mp-984) <1 0 0> <1 1 0> 0.030 289.9
GaN (mp-804) <1 0 0> <1 1 0> 0.034 184.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.042 225.9
C (mp-48) <1 0 0> <1 1 0> 0.044 289.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.053 354.1
BN (mp-984) <0 0 1> <1 0 0> 0.055 130.4
Ni (mp-23) <1 1 0> <1 1 0> 0.056 52.7
C (mp-66) <1 0 0> <1 0 0> 0.062 167.7
Ge (mp-32) <1 0 0> <1 0 0> 0.066 167.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.066 225.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.070 242.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.072 225.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.073 96.8
Mg (mp-153) <1 0 0> <1 1 0> 0.080 184.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.083 225.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.098 298.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.099 354.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.102 93.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.107 225.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.110 354.1
SiC (mp-7631) <1 1 0> <1 1 1> 0.112 161.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.113 225.9
C (mp-48) <1 1 1> <1 0 0> 0.114 205.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.114 316.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.116 237.2
TiO2 (mp-390) <1 0 0> <1 1 0> 0.117 184.5
Cu (mp-30) <1 0 0> <1 0 0> 0.125 167.7
Au (mp-81) <1 1 1> <1 0 0> 0.132 335.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.135 131.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.137 167.7
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.137 225.9
Al (mp-134) <1 1 0> <1 1 0> 0.145 210.8
Mg (mp-153) <1 1 1> <1 0 0> 0.148 149.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.149 279.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.149 79.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.152 79.1
GaN (mp-804) <1 1 0> <1 1 0> 0.153 237.2
Al (mp-134) <1 0 0> <1 0 0> 0.155 149.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.161 158.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.163 93.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
285 78 78 0 0 0
78 285 78 0 0 0
78 78 285 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
4 -0.9 -0.9 0 0 0
-0.9 4 -0.9 0 0 0
-0.9 -0.9 4 0 0 0
0 0 0 44.7 0 0
0 0 0 0 44.7 0
0 0 0 0 0 44.7
Shear Modulus GV
55 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
3.39
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
U2PS (mp-37297) 0.0004 0.000 3
LiSmSe2 (mp-35388) 0.0163 0.000 3
LiNdS2 (mp-36791) 0.0171 0.021 3
LiNdSe2 (mp-37605) 0.0098 0.007 3
GaCuSe2 (mp-38505) 0.0150 0.236 3
Mg30NiCO32 (mp-1098942) 0.1263 0.176 4
LiNi5O5F (mp-765891) 0.1002 0.155 4
LiNi3O3F (mp-765309) 0.1042 0.070 4
Mg30NiCO32 (mp-1098940) 0.1258 0.215 4
Mg30FeBO32 (mp-1037420) 0.1270 0.163 4
MnO (mp-19006) 0.0000 0.000 2
NdO (mp-754545) 0.0000 0.078 2
CrO (mp-19091) 0.0000 1.951 2
VO (mp-19184) 0.0000 0.017 2
NiO (mp-19009) 0.0000 0.000 2
K (mp-998881) 0.1681 0.120 1
Bi (mp-567597) 0.1721 0.046 1
Te (mp-10654) 0.0736 0.047 1
U (mp-1056699) 0.1707 0.166 1
S (mp-10869) 0.1696 0.626 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s11663-011-9505-6
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) [...]
10.1007/s11663-012-9651-5
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.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

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
-6.2539 eV
Corrected Energy
-61.8033 eV
Uncorrected energy = -50.0313 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 = -61.8033 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 76639
  • 82236
  • 53519
  • 27856
  • 180972
  • 633031
  • 633029
  • 180973
  • 60683
  • 31081
  • 633038
  • 82233
  • 180974
  • 633036
Submitted by
User remarks:
  • Iron oxide
  • Wuestite

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)