Final Magnetic Moment4.000 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-1.612 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.116 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. |
Density5.54 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.006 | 112.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.007 | 144.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.012 | 128.7 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.025 | 305.6 |
PbS (mp-21276) | <1 1 1> | <1 0 -1> | 0.025 | 313.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.030 | 257.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.035 | 209.1 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 1> | 0.038 | 257.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 0.041 | 183.6 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 1> | 0.041 | 163.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.054 | 164.1 |
C (mp-48) | <1 0 1> | <1 0 -1> | 0.054 | 179.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.055 | 128.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 0.068 | 228.6 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 0.077 | 211.0 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.078 | 225.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.081 | 48.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.085 | 93.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 0.091 | 141.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.092 | 144.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 0.098 | 313.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.100 | 128.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.101 | 227.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.102 | 282.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.102 | 141.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.104 | 225.1 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 0.107 | 201.8 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 0.108 | 108.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 -1> | 0.110 | 224.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 0.110 | 117.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.111 | 160.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 0.112 | 304.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.126 | 234.4 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.129 | 164.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 0.129 | 44.8 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.130 | 229.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 0.130 | 93.8 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 0.132 | 180.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.133 | 112.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.137 | 160.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.140 | 187.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 0.142 | 157.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 0.145 | 160.8 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.146 | 160.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.146 | 144.7 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 0.147 | 112.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 0.150 | 313.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 -1> | 0.160 | 246.7 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.162 | 93.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 0.164 | 228.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
252 | 100 | 102 | 0 | 26 | 0 |
100 | 233 | 86 | 0 | 19 | 0 |
102 | 86 | 305 | 0 | 46 | 0 |
0 | 0 | 0 | 15 | 0 | -4 |
26 | 19 | 46 | 0 | 38 | 0 |
0 | 0 | 0 | -4 | 0 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -1.7 | -1 | 0 | -1.4 | 0 |
-1.7 | 5.4 | -0.9 | 0 | -0.4 | 0 |
-1 | -0.9 | 4.5 | 0 | -4.4 | 0 |
0 | 0 | 0 | 67.6 | 0 | 4.6 |
-1.4 | -0.4 | -4.4 | 0 | 33.2 | 0 |
0 | 0 | 0 | 4.6 | 0 | 16.4 |
Shear Modulus GV56 GPa |
Bulk Modulus KV152 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR128 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH140 GPa |
Elastic Anisotropy3.22 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaEu2O3 (mp-756336) | 0.1614 | 0.099 | 3 |
LiVS2 (mp-7543) | 0.2203 | 0.022 | 3 |
MgMnO2 (mp-1002569) | 0.1230 | 0.166 | 3 |
LiTiTe2 (mp-10189) | 0.2078 | 0.014 | 3 |
LiSnS2 (mp-27683) | 0.2132 | 0.098 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.4205 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.4341 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.4363 | 0.073 | 4 |
Li8MnCr3O12 (mp-766919) | 0.4694 | 0.112 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.4311 | 0.107 | 4 |
FeO (mp-849689) | 0.1995 | 0.104 | 2 |
ZrN (mp-1014160) | 0.1834 | 0.049 | 2 |
CaTe (mp-569170) | 0.1784 | 0.034 | 2 |
SrO (mp-754282) | 0.2115 | 0.090 | 2 |
KI (mp-1078836) | 0.2058 | 0.019 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5729 | 0.005 | 5 |
Na (mp-999501) | 0.4804 | 0.116 | 1 |
Xe (mp-979286) | 0.6818 | 0.006 | 1 |
Sb (mp-632286) | 0.6813 | 0.059 | 1 |
Bi (mp-567379) | 0.5065 | 0.062 | 1 |
Te (mp-570459) | 0.5771 | 0.044 | 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-6.6034 eV |
Corrected Energy-33.2841 eV
-33.2841 eV = -26.4135 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)
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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)