material

LaFeO3

ID:

mp-542920

DOI:

10.17188/1266789


Tags: Lanthanum trioxoferrate(III) Lanthanum ferrate Lanthanum iron trioxide Lanthanum trioxoferrate Lanthanum ferrate(III) Lanthanum iron(III) oxide

Material Details

Final Magnetic Moment
5.000 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
-2.936 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
6.40 g/cm3

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

Decomposes To
Stable
Band Gap
1.363 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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.

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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]
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.009 63.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.022 63.3
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.035 327.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.038 158.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.044 158.6
InP (mp-20351) <1 0 0> <0 0 1> 0.046 285.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.046 285.4
C (mp-48) <0 0 1> <1 0 1> 0.050 110.1
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.052 327.8
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.056 273.2
Ag (mp-124) <1 1 0> <0 1 0> 0.060 267.0
AlN (mp-661) <0 0 1> <0 1 1> 0.065 109.3
C (mp-66) <1 0 0> <1 1 0> 0.070 63.3
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.086 44.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.089 317.1
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.095 133.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.100 95.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.117 190.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.118 31.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.119 285.4
Au (mp-81) <1 0 0> <0 0 1> 0.125 158.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.132 285.4
SiC (mp-7631) <0 0 1> <0 1 1> 0.141 109.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.142 348.8
NaCl (mp-22862) <1 1 1> <0 1 0> 0.143 222.5
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.147 63.3
Au (mp-81) <1 1 0> <0 1 0> 0.150 267.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.158 158.6
WS2 (mp-224) <1 1 0> <0 0 1> 0.160 158.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.160 285.4
TiO2 (mp-390) <1 1 0> <1 1 1> 0.161 212.3
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.164 54.6
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.185 63.3
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.192 133.5
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.196 44.5
GaN (mp-804) <1 1 0> <0 1 0> 0.197 89.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.201 31.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.203 158.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.203 158.6
BN (mp-984) <0 0 1> <0 0 1> 0.216 190.3
CdS (mp-672) <1 0 0> <0 1 0> 0.217 311.5
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.219 253.1
Mg (mp-153) <0 0 1> <0 0 1> 0.220 158.6
Ag (mp-124) <1 0 0> <0 0 1> 0.227 158.6
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.228 70.8
BN (mp-984) <1 0 1> <0 1 0> 0.231 178.0
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.253 54.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.253 190.3
CsI (mp-614603) <1 1 0> <0 1 0> 0.257 89.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.264 348.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 105 113 0 0 0
105 255 119 0 0 0
113 119 277 0 0 0
0 0 0 83 0 0
0 0 0 0 72 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.7 -1.8 0 0 0
-1.7 5.4 -1.6 0 0 0
-1.8 -1.6 5 0 0 0
0 0 0 12 0 0
0 0 0 0 13.8 0
0 0 0 0 0 10.8
Shear Modulus GV
77 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
157 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeGaO3 (mp-1019598) 0.1090 0.134 3
LaCrO3 (mp-19281) 0.0813 0.000 3
CdGeO3 (mp-13003) 0.1251 0.118 3
SrZrO3 (mp-4387) 0.1291 0.000 3
PrGaO3 (mp-4535) 0.1406 0.029 3
La2MgTiO6 (mp-6457) 0.1273 0.008 4
Sr2UFeO6 (mp-566298) 0.1614 0.010 4
Sr2UMnO6 (mp-566908) 0.1640 0.003 4
CaPrCr2O6 (mvc-9616) 0.1604 0.040 4
Sr2LuBiO6 (mp-23100) 0.1280 0.000 4
FeSb3 (mp-971669) 0.6515 0.000 2
Pb3O4 (mp-636813) 0.6658 0.037 2
U2S3 (mp-672690) 0.7231 0.178 2
Al2O3 (mp-642363) 0.7447 0.279 2
CoSb3 (mp-1317) 0.6688 0.000 2
CaLaTiFeO6 (mvc-8937) 0.1762 0.000 5
CaLaFeSnO6 (mvc-8991) 0.1723 0.020 5
CaLaFeMoO6 (mvc-9015) 0.1863 0.010 5
CaLaTiCrO6 (mvc-16468) 0.1895 0.000 5
CaLaCrSnO6 (mvc-9999) 0.1643 0.034 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The precursor of the nanocrystalline material LaFeO3 has been prepared using a reverse drop coprecipitation method with polyvinyl alcohol as a protecting agent. After the precursor was calcined by wet [...]
Polycrystalline LaFeO3 was synthesized by the solid-state reactions method using high-purity La2O3 (99.99%, Aldrich) and Fe2O3 (99.99%, Aldrich) as starting materials. A mixture of these oxides in sto [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LaFeO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
18
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: O Fe_pv La
Final Energy/Atom
-7.6107 eV
Corrected Energy
-171.5739 eV
-171.5739 eV = -152.2144 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 195543
  • 194609
  • 84941
  • 236166
  • 236159
  • 236154
  • 184304
  • 236167
  • 28255
  • 153536
  • 236155
  • 236157
  • 158825
  • 236161
  • 166178
  • 93611
  • 236153
  • 180178
  • 236163
  • 236165
  • 78062
  • 236158
  • 236168
  • 164083
  • 236162
  • 160736
  • 236160
  • 236164
  • 236156
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User remarks:
  • Lanthanum trioxoferrate

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)