material

Fe2O3

ID:

mp-24972

DOI:

10.17188/1200378


Tags: Iron(III) oxide Diiron(III) oxide - alpha Iron(III) oxide - alpha Iron(III) oxide - alpha HP1 Diiron(III) oxide - alpha, mesoporous Hematite

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
-1.885 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
5.03 g/cm3

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

Decomposes To
Fe2O3
Band Gap
1.528 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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%)

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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 68.6
C (mp-48) <0 0 1> <0 0 1> 0.000 68.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.007 68.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 274.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 274.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.022 297.2
Mg (mp-153) <1 0 1> <0 0 1> 0.024 320.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.030 297.2
AlN (mp-661) <0 0 1> <0 0 1> 0.034 160.0
Cu (mp-30) <1 0 0> <1 0 1> 0.042 224.0
Mg (mp-153) <0 0 1> <0 0 1> 0.049 274.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.050 205.7
Ag (mp-124) <1 0 0> <0 0 1> 0.058 365.7
Cu (mp-30) <1 1 1> <0 0 1> 0.064 22.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.080 123.1
Ni (mp-23) <1 1 1> <0 0 1> 0.082 274.3
Au (mp-81) <1 1 1> <0 0 1> 0.098 91.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.107 297.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.111 160.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.115 342.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.117 274.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.117 342.9
GaN (mp-804) <0 0 1> <0 0 1> 0.122 274.3
GaSb (mp-1156) <1 1 0> <0 0 1> 0.122 274.3
Ag (mp-124) <1 1 0> <0 0 1> 0.131 365.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.131 205.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.132 342.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.132 213.3
CdSe (mp-2691) <1 1 0> <0 0 1> 0.133 274.3
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.150 91.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.166 284.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.177 160.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.177 274.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.179 284.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.186 160.0
Au (mp-81) <1 1 0> <0 0 1> 0.188 365.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.190 160.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.191 274.3
Ag (mp-124) <1 1 1> <0 0 1> 0.207 91.4
ZnO (mp-2133) <1 0 0> <1 0 1> 0.211 298.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.211 228.6
C (mp-66) <1 1 0> <0 0 1> 0.219 91.4
BN (mp-984) <0 0 1> <0 0 1> 0.222 205.7
Cu (mp-30) <1 1 0> <0 0 1> 0.225 91.4
Si (mp-149) <1 1 0> <0 0 1> 0.245 342.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.255 342.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.260 274.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.260 274.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.261 274.3
CdS (mp-672) <1 0 1> <1 0 1> 0.266 224.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
323 154 124 9 0 0
154 323 124 -9 -0 0
124 124 286 0 0 0
9 -9 0 86 0 -0
0 -0 0 0 86 9
0 0 0 -0 9 85
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.6 -1.2 -0.6 0 0
-1.6 4.3 -1.2 0.6 0 0
-1.2 -1.2 4.5 0 0 0
-0.6 0.6 0 11.8 0 0
0 0 0 0 11.8 -1.3
0 0 0 0 -1.3 11.9
Shear Modulus GV
87 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.25 -0.03 -0.09
-0.03 6.27 -0.06
-0.09 -0.06 6.12
Dielectric Tensor εij (total)
19.61 0.25 0.71
0.25 19.41 0.47
0.71 0.47 20.59
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.21
Polycrystalline dielectric constant εpoly
(total)
19.87
Refractive Index n
2.49
Potentially ferroelectric?
False

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
-6.7165 eV
Corrected Energy
-82.3111 eV
-82.3111 eV = -67.1653 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161283
  • 161284
  • 161285
  • 161286
  • 161287
  • 161288
  • 201097
  • 161290
  • 24791
  • 161292
  • 161293
  • 161294
  • 82136
  • 415251
  • 201101
  • 66756
  • 71194
  • 96069
  • 170915
  • 201096
  • 56372
  • 161289
  • 82902
  • 201098
  • 82135
  • 15840
  • 161291
  • 24004
  • 41541
  • 96070
  • 96071
  • 96072
  • 43465
  • 96074
  • 96075
  • 96076
  • 40142
  • 154191
  • 173653
  • 82134
  • 64599
  • 82904
  • 82137
  • 245851
  • 201099
  • 81248
  • 88417
  • 88418
  • 96073
  • 22505
  • 173655
  • 33643
  • 201100
  • 154190
  • 82903
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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)