material

FeBiO3
ID:

mp-547069
Tags: Bismuth iron(III) oxide Bismuth ferrate(III)

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
-1.524 eV

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

Energy Above Hull / Atom
0.255 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
8.46 g/cm3

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

Decomposes To
Bi2O3 + Fe2O3
Band Gap
0.037 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
4/mmm
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 107.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 107.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.002 53.9
GaN (mp-804) <0 0 1> <1 1 1> 0.003 26.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.004 77.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.006 44.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.007 62.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.007 31.1
CdS (mp-672) <0 0 1> <1 1 1> 0.012 107.7
C (mp-66) <1 1 0> <1 1 0> 0.015 197.9
GaN (mp-804) <1 1 0> <1 1 0> 0.015 87.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.015 279.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.018 77.7
Au (mp-81) <1 1 0> <1 1 0> 0.020 197.9
Au (mp-81) <1 0 0> <1 0 0> 0.020 139.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.031 188.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.032 233.2
CsI (mp-614603) <1 1 1> <1 1 1> 0.033 107.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.033 87.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.034 62.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.035 77.7
CdS (mp-672) <1 1 0> <1 1 0> 0.049 197.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.064 241.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.072 80.8
Ag (mp-124) <1 1 0> <1 1 0> 0.077 197.9
Ag (mp-124) <1 0 0> <1 0 0> 0.078 139.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.080 242.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.080 131.9
Ni (mp-23) <1 0 0> <1 0 0> 0.082 62.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.092 107.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.107 44.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.125 77.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.132 175.9
Mg (mp-153) <1 1 0> <1 1 0> 0.139 87.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.140 219.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.144 131.9
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.149 53.9
InP (mp-20351) <1 1 0> <1 1 0> 0.149 197.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.150 186.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.150 171.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.151 171.0
InP (mp-20351) <1 0 0> <1 0 0> 0.152 139.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.159 155.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.166 279.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.169 295.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.172 139.9
C (mp-48) <1 0 0> <1 1 0> 0.174 175.9
TiO2 (mp-390) <1 1 0> <1 1 0> 0.175 263.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.180 310.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.181 77.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KAgF3 (mp-13819) 0.0082 0.002 3
KHgF3 (mp-7483) 0.0060 0.000 3
TlIO3 (mp-546200) 0.0072 0.244 3
YbAlO3 (mp-758371) 0.0062 0.001 3
BaIrO3 (mp-5660) 0.0090 0.143 3
La2ReNiO6 (mp-1078601) 0.0097 0.288 4
Ba2VFeO6 (mp-1096778) 0.0097 2.272 4
Sr2GaSbO6 (mp-6065) 0.0095 0.039 4
Cs2NaLaBr6 (mp-1079096) 0.0091 0.007 4
Ba2NbFeO6 (mp-1096853) 0.0097 2.945 4
Ca3Sb2 (mp-1013546) 0.0097 0.421 2
Ba3Sb2 (mp-1013582) 0.0097 0.416 2
Ca3Bi2 (mp-1013735) 0.0097 0.363 2
Ba3N2 (mp-1013528) 0.0097 0.683 2
Sr3N2 (mp-1013529) 0.0097 0.558 2
BaLaMgBiO6 (mp-41414) 0.0454 0.096 5
BaLaMgNbO6 (mp-39288) 0.0639 0.090 5
SrLaNbZnO6 (mp-41918) 0.0627 0.126 5
SrLaMnCoO6 (mp-40761) 0.0371 0.253 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0443 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7320 0.065 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10853-012-6914-0
Polycrystalline bismuth ferrite (BiFeO3 or BFO) thin films were prepared by chemical solution deposition to explore the impact of processing conditions including annealing temperature, percent excess [...]
10.1007/s10854-013-1346-4
The target composition of 0.71BiFeO30.29BaTiO3+xwt% MnO2 (abbreviated as BFBT-Mnx%, x=0.1, 0.3, 0.6, 0.9, 1.2%) was produced by ball milling precursors of high purity (>99%) oxide or carbonate [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition FeBiO3.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv Bi O
Final Energy/Atom
-5.9965 eV
Corrected Energy
-69.6446 eV
-69.6446 eV = -59.9648 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 28622
  • 20288
  • 20372
Submitted by
User remarks:
  • Bismuth ferrate(III)

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)