material

FeBiO3

ID:

mp-24932

DOI:

10.17188/1200342


Tags: Bismuth iron(III) oxide Bismuth ferrate(III) Bismuth ferrate - alpha, nanocrystalline Bismuth ferrate Bismuth ferrate - rhombohedral Bismuth trioxoferrate Bismuth ferrate(III) - alpha

Material Details

Final Magnetic Moment
10.000 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
-1.750 eV

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

Energy Above Hull / Atom
0.020 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
8.01 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
1.907 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 [161]
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 ↑ ↓

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]
AlN (mp-661) <0 0 1> <0 0 1> 0.001 110.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 330.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.003 192.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 247.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.008 247.7
C (mp-66) <1 0 0> <1 0 0> 0.008 318.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.009 318.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.012 79.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.018 220.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.020 302.7
Ag (mp-124) <1 1 1> <0 0 1> 0.022 357.8
C (mp-48) <0 0 1> <0 0 1> 0.022 110.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.027 318.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.036 318.3
Mg (mp-153) <0 0 1> <0 0 1> 0.039 247.7
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.076 330.2
Au (mp-81) <1 1 1> <0 0 1> 0.081 357.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.092 165.1
AlN (mp-661) <1 0 1> <1 0 0> 0.111 159.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.114 110.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.117 238.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.122 137.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.123 302.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.125 330.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.128 220.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.131 137.8
GaN (mp-804) <1 0 0> <1 0 0> 0.135 238.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.155 159.2
Al (mp-134) <1 1 0> <1 1 0> 0.155 137.8
C (mp-66) <1 1 0> <0 0 1> 0.165 357.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.177 159.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.179 159.2
Ni (mp-23) <1 1 0> <0 0 1> 0.190 137.6
C (mp-48) <1 0 0> <0 0 1> 0.215 302.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.228 318.3
GaN (mp-804) <1 1 0> <1 0 0> 0.233 238.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.244 330.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.255 55.0
Te2W (mp-22693) <0 1 1> <1 0 0> 0.257 238.7
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.283 55.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.283 110.1
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.288 84.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.297 137.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.299 110.1
WS2 (mp-224) <1 0 1> <1 1 1> 0.309 140.6
WS2 (mp-224) <1 0 0> <1 1 0> 0.309 137.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.310 27.5
WS2 (mp-224) <1 1 0> <1 0 0> 0.311 79.6
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.312 238.7
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.315 238.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
222 116 53 16 0 0
116 222 53 -16 0 0
53 53 144 0 0 0
16 -16 0 44 0 0
0 0 0 0 44 16
0 0 0 0 16 53
Compliance Tensor Sij (10-12Pa-1)
7 -3.7 -1.2 -3.9 0 0
-3.7 7 -1.2 3.9 0 0
-1.2 -1.2 7.8 0 0 0
-3.9 3.9 0 25.4 0 0
0 0 0 0 25.4 -7.9
0 0 0 0 -7.9 21.4
Shear Modulus GV
53 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.52453 -0.52454 0.00000 1.47009 1.55308 1.52279
2.12843 -2.12851 0.00000 -1.55308 0.32325 0.52453
-2.27945 -2.27945 -2.95354 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
4.37209 C/m2
Crystallographic Direction vmax
0.00000
1.00000
-4.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.51 -0.00 0.00
-0.00 7.51 -0.00
0.00 -0.00 6.66
Dielectric Tensor εij (total)
48.01 -0.00 0.00
-0.00 48.01 -0.00
0.00 -0.00 29.10
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.23
Polycrystalline dielectric constant εpoly
(total)
41.71
Refractive Index n
2.69
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn4Nb2O9 (mp-640040) 0.3324 0.000 3
GaBiO3 (mp-755568) 0.1022 0.050 3
Ta2Mn4O9 (mp-31905) 0.3345 0.000 3
ScBiO3 (mp-754009) 0.2118 0.021 3
FeBiO3 (mp-561766) 0.0279 0.020 3
Li3MnNb4O12 (mp-782651) 0.4242 0.032 4
Li3Nb4FeO12 (mp-771984) 0.4236 0.041 4
CrFe(BiO3)2 (mp-559001) 0.3381 0.007 4
TiFe(BiO3)2 (mp-560185) 0.3155 0.013 4
TiFe(BiO3)2 (mp-604652) 0.3100 0.013 4
Y2O3 (mp-775906) 0.4356 0.063 2
Fe2O3 (mp-715276) 0.4519 0.056 2
Fe2O3 (mp-542309) 0.4494 0.101 2
Al2O3 (mp-1938) 0.4448 0.093 2
Rh2S3 (mp-17173) 0.4576 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.5419 0.075 5
LaMgFeCuO6 (mvc-8936) 0.5870 0.091 5
LaZnFeCuO6 (mvc-9037) 0.6181 0.115 5
Li4Cr2TeWO12 (mp-775566) 0.6228 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.6084 0.059 5
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
-6.2146 eV
Corrected Energy
-71.8258 eV
-71.8258 eV = -62.1461 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 196302
  • 238724
  • 193688
  • 428380
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  • 417309
  • 168292
  • 417307
  • 237368
  • 417305
  • 180498
  • 180499
  • 192515
  • 417306
  • 191991
  • 168319
  • 186677
  • 192517
  • 192511
  • 180506
  • 158760
  • 260119
  • 180500
  • 51664
  • 192509
  • 417304
Submitted by
User remarks:
  • 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)