material

FeO

ID:

mp-756436

DOI:

10.17188/1290511


Material Details

Final Magnetic Moment
8.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.593 eV

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

Energy Above Hull / Atom
0.076 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
5.54 g/cm3

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

Decomposes To
FeO
Band Gap
0.688 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]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
56 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
3.22
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
200
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O
Final Energy/Atom
-6.5734 eV
Corrected Energy
-33.1641 eV
-33.1641 eV = -26.2935 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)