Final Magnetic Moment0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.263 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.465 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. |
Density5.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Group4/mmm |
Crystal Systemcubic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV55 GPa |
Bulk Modulus KV147 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR147 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH147 GPa |
Elastic Anisotropy3.39 |
Poisson's Ratio0.37 |
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 |
Explore more synthesis descriptions for materials of composition FeO.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP 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
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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)