material

FeBiO3
ID:

mp-561388
DOI:

10.17188/1272042

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
-1.531 eV

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

Energy Above Hull / Atom
0.239 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
8.47 g/cm3

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

Decomposes To
Fe2O3 + Bi2O3
Band Gap
0.600 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
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
278 112 112 -0 -0 -0
112 278 112 -0 0 -0
112 112 278 -0 -0 0
-0 -0 -0 73 0 0
-0 0 -0 0 73 0
-0 -0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.3 -1.3 0 0 0
-1.3 4.7 -1.3 0 0 0
-1.3 -1.3 4.7 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.7 0
0 0 0 0 0 13.7
Shear Modulus GV
77 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KAgF3 (mp-13819) 0.0082 0.000 3
KHgF3 (mp-7483) 0.0060 0.000 3
TlIO3 (mp-546200) 0.0072 0.242 3
YbAlO3 (mp-758371) 0.0062 0.000 3
BaIrO3 (mp-5660) 0.0090 0.141 3
La2ReNiO6 (mp-1078601) 0.0097 0.310 4
Ba2VFeO6 (mp-1096778) 0.0097 2.427 4
Sr2GaSbO6 (mp-6065) 0.0095 0.039 4
Cs2NaLaBr6 (mp-1079096) 0.0091 0.000 4
Ba2NbFeO6 (mp-1096853) 0.0097 2.746 4
Ca3Sb2 (mp-1013546) 0.0097 0.379 2
Ba3Sb2 (mp-1013582) 0.0097 0.415 2
Ca3Bi2 (mp-1013735) 0.0097 0.366 2
Ba3N2 (mp-1013528) 0.0097 0.679 2
Sr3N2 (mp-1013529) 0.0097 0.557 2
BaLaMgBiO6 (mp-41414) 0.0454 0.095 5
BaLaMgNbO6 (mp-39288) 0.0639 0.090 5
SrLaNbZnO6 (mp-41918) 0.0627 0.126 5
SrLaMnCoO6 (mp-40761) 0.0371 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0443 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7320 0.036 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

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
-5.9956 eV
Corrected Energy
-34.8178 eV
-34.8178 eV = -29.9779 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 28622
  • 20288
  • 20372
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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)