material

Fe2O3

ID:

mp-715572

DOI:

10.17188/1287063


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
AFM
Formation Energy / Atom
-1.886 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.

Density
4.94 g/cm3

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

Decomposes To
Stable
Band Gap
2.019 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 [5]
Hall
C 2y
Point Group
2
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.007 179.7
Al (mp-134) <1 1 0> <0 0 1> 0.029 255.1
Si (mp-149) <1 1 0> <0 0 1> 0.029 127.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.033 127.5
GaP (mp-2490) <1 1 1> <0 1 1> 0.037 156.6
Si (mp-149) <1 1 1> <0 1 1> 0.047 156.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.048 89.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.050 127.5
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.052 156.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.061 127.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.068 255.1
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.077 156.6
C (mp-66) <1 1 1> <0 1 1> 0.084 156.6
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.101 156.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.112 127.5
InP (mp-20351) <1 0 0> <1 0 0> 0.114 179.7
Cu (mp-30) <1 1 1> <0 1 1> 0.123 156.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.147 269.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.164 255.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.242 255.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.253 89.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.265 255.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.294 255.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.294 89.9
Mg (mp-153) <1 1 0> <1 1 0> 0.302 255.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.306 269.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.330 89.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.415 127.5
CdTe (mp-406) <1 1 0> <0 0 1> 0.456 127.5
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.512 269.6
CsI (mp-614603) <1 1 0> <0 0 1> 0.523 255.1
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.538 127.5
GaN (mp-804) <1 0 0> <0 0 1> 0.624 255.1
SrTiO3 (mp-4651) <1 0 0> <1 1 -1> 0.643 128.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.654 255.1
C (mp-48) <1 0 0> <1 0 0> 0.659 269.6
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.684 127.5
TiO2 (mp-390) <1 1 0> <0 0 1> 0.698 255.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.715 269.6
TePb (mp-19717) <1 1 0> <1 0 -1> 0.724 181.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.759 269.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.790 179.7
TiO2 (mp-2657) <1 1 0> <1 0 -1> 0.798 271.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.941 269.6
TePb (mp-19717) <1 0 0> <1 0 0> 1.117 89.9
SiC (mp-7631) <1 1 0> <0 0 1> 1.264 255.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 1.462 269.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
283 126 126 -0 0 0
126 283 126 -0 0 0
126 126 283 -0 0 0
-0 -0 -0 79 0 0
0 0 0 0 79 -0
0 0 0 0 -0 79
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.5 -1.5 0 0 0
-1.5 4.9 -1.5 0 0 0
-1.5 -1.5 4.9 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
79 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
178 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
178 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
32
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv O
Final Energy/Atom
-6.7168 eV
Corrected Energy
-329.2566 eV
-329.2566 eV = -268.6736 eV (uncorrected energy) - 43.7280 eV (MP Advanced Correction) - 16.8550 eV (MP Anion Correction)

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)