material

FeBiO3

ID:

mp-24942

DOI:

10.17188/1200350


Tags: Bismuth ferrate(III) Bismuth iron(III) oxide Bismuth trioxoferrate Bismuth iron oxide (1/1/3) High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-1.713 eV

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

Energy Above Hull / Atom
0.057 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
7.68 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
1.931 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
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal
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%)

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]
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.008 214.0
GaN (mp-804) <0 0 1> <0 0 1> 0.009 251.9
C (mp-48) <1 0 0> <1 1 1> 0.010 76.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.010 28.0
BN (mp-984) <0 0 1> <0 0 1> 0.011 195.9
C (mp-48) <0 0 1> <0 0 1> 0.012 84.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.014 288.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.015 195.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.017 28.0
Au (mp-81) <1 1 1> <0 0 1> 0.020 363.8
CdS (mp-672) <1 0 1> <1 1 1> 0.020 229.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.021 288.3
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.028 306.5
CdS (mp-672) <1 1 0> <1 0 0> 0.032 247.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.037 214.0
Ni (mp-23) <1 0 0> <0 0 1> 0.038 195.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.047 153.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.049 288.3
Al (mp-134) <1 1 1> <0 0 1> 0.050 28.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.063 164.8
Ag (mp-124) <1 1 1> <0 0 1> 0.068 363.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.071 348.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.072 164.8
CdS (mp-672) <1 1 1> <1 0 0> 0.074 205.9
BN (mp-984) <1 0 0> <1 0 1> 0.076 249.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.080 285.4
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.081 199.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.084 335.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.097 111.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.099 195.9
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.102 348.6
Ni (mp-23) <1 1 0> <0 0 1> 0.106 139.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.115 123.6
C (mp-66) <1 0 0> <1 0 0> 0.115 205.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.116 195.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.116 329.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.118 111.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.119 123.6
SiC (mp-8062) <1 0 0> <1 1 0> 0.121 285.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.123 195.9
Ni (mp-23) <1 1 1> <0 0 1> 0.131 84.0
AlN (mp-661) <0 0 1> <0 0 1> 0.134 111.9
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.142 153.3
ZnO (mp-2133) <1 0 0> <1 0 1> 0.149 249.0
GaSe (mp-1943) <1 0 0> <1 0 1> 0.153 199.2
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.169 348.6
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.177 306.5
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.179 99.6
GaAs (mp-2534) <1 0 0> <1 0 1> 0.180 99.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.185 335.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 76 32 -20 0 -0
76 183 32 20 -0 -0
32 32 147 0 0 -0
-20 20 0 8 -0 -0
0 -0 0 -0 8 -20
-0 -0 -0 -0 -20 53
Compliance Tensor Sij (10-12Pa-1)
43.5 -39.4 -0.9 196.4 0 0
-39.4 43.5 -0.9 -196.4 0 0
-0.9 -0.9 7.2 0 0 0
196.4 -196.4 0 1049.9 0 0
0 0 0 0 1049.9 392.9
0 0 0 0 392.9 165.8
Shear Modulus GV
39 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
90.10
Poisson's Ratio
0.39

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 0.00000 0.00000 0.00000 -0.60022 1.22586
1.22586 -1.22586 -0.00000 -0.60022 0.00000 0.00000
-0.60022 -0.60022 -1.80937 -0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.99858 C/m2
Crystallographic Direction vmax
0.00000
-0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.67 -0.00 -0.00
-0.00 6.67 0.00
-0.00 0.00 5.91
Dielectric Tensor εij (total)
36.22 -0.00 -0.00
-0.00 36.22 0.00
-0.00 0.00 14.98
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.13
Polycrystalline dielectric constant εpoly
(total)
2.13
Refractive Index n
1.46
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InSnCl3 (mp-998560) 0.3557 0.020 3
LiSnCl3 (mp-998230) 0.3940 0.011 3
InPbCl3 (mp-998535) 0.3919 0.018 3
InSnBr3 (mp-998398) 0.5152 0.016 3
FeBiO3 (mp-655337) 0.0200 0.057 3
LiFe5(OF2)4 (mp-782691) 0.6957 0.068 4
LiVOF3 (mp-764787) 0.6896 0.020 4
LiV3O5F3 (mp-764776) 0.6664 0.044 4
LiV3O5F3 (mp-764754) 0.6849 0.051 4
LiV(OF)2 (mp-764229) 0.6496 0.027 4
WN2 (mvc-15427) 0.5070 0.171 2
ZrO2 (mp-754403) 0.5611 0.016 2
TeN2 (mvc-13772) 0.5862 1.077 2
SnO2 (mp-755071) 0.5774 0.057 2
TiO2 (mp-390) 0.5661 0.006 2
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: O Fe_pv Bi
Final Energy/Atom
-6.1779 eV
Corrected Energy
-35.7293 eV
-35.7293 eV = -30.8894 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
  • 196250
  • 196251
  • 196252
  • 20618
  • 28027
  • 22342
  • 237026
Submitted by
User remarks:
  • High pressure experimental phase
  • Bismuth 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)