material

CrFe(BiO3)2
ID:

mp-559001
DOI:

10.17188/1270602

Tags: High pressure experimental phase Bismuth ferrochromate(III)

Material Details

Final Magnetic Moment
8.000 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
-1.879 eV

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

Energy Above Hull / Atom
0.007 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
8.16 g/cm3

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

Decomposes To
Bi2O3 + Fe2O3 + Cr2O3
Band Gap
1.997 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
R3 [146]
Hall
R 3
Point Group
3
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 327.5
AlN (mp-661) <0 0 1> <0 0 1> 109.2
AlN (mp-661) <1 0 1> <0 0 1> 327.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 218.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 218.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 54.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 218.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 312.4
GaAs (mp-2534) <1 0 0> <0 0 1> 163.7
GaAs (mp-2534) <1 1 0> <1 0 0> 234.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 81.9
GaN (mp-804) <0 0 1> <0 0 1> 27.3
GaN (mp-804) <1 0 0> <1 0 0> 234.3
GaN (mp-804) <1 0 1> <0 0 1> 300.2
GaN (mp-804) <1 1 0> <1 0 0> 234.3
GaN (mp-804) <1 1 1> <1 0 0> 156.2
CdS (mp-672) <0 0 1> <0 0 1> 109.2
LiF (mp-1138) <1 0 0> <0 0 1> 81.9
LiF (mp-1138) <1 1 0> <0 0 1> 163.7
Te2W (mp-22693) <0 1 1> <1 0 0> 234.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 191.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 312.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 156.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 218.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 54.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 191.0
InAs (mp-20305) <1 1 1> <0 0 1> 191.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 163.7
ZnSe (mp-1190) <1 1 0> <1 0 0> 234.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 27.3
CdS (mp-672) <1 0 0> <1 0 0> 234.3
LiF (mp-1138) <1 1 1> <0 0 1> 27.3
Ag (mp-124) <1 0 0> <0 0 1> 300.2
Ag (mp-124) <1 1 1> <0 0 1> 354.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 327.5
GaSe (mp-1943) <0 0 1> <0 0 1> 109.2
BN (mp-984) <0 0 1> <1 0 0> 312.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 109.2
MoS2 (mp-1434) <1 1 0> <1 0 0> 234.3
MoS2 (mp-1434) <1 1 1> <1 0 0> 234.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 312.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 312.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 109.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 234.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 245.6
Al (mp-134) <1 0 0> <0 0 1> 81.9
Al (mp-134) <1 1 1> <0 0 1> 27.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 191.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 156.2
TeO2 (mp-2125) <0 1 1> <1 0 0> 78.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
233 118 60 6 -3 0
118 233 60 -6 3 0
60 60 148 0 0 0
6 -6 0 62 0 3
-3 3 0 0 62 6
0 0 0 3 6 58
Compliance Tensor Sij (10-12Pa-1)
6.1 -2.7 -1.3 -0.8 0.4 -0.0
-2.7 6.1 -1.3 0.8 -0.4 -0.0
-1.3 -1.3 7.8 0.0 0.0 -0.0
-0.8 0.8 0.0 16.2 -0.0 -0.9
0.4 -0.4 0.0 -0.0 16.2 -1.7
-0.0 -0.0 -0.0 -0.9 -1.7 17.6
Shear Modulus GV
62 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.45388 -0.45393 -0.00011 0.00002 0.24133 -0.35332
-0.35332 0.35330 0.00000 0.24136 0.00002 -0.45393
0.24133 0.24136 2.90473 0.00000 -0.00011 0.00002
Piezoelectric Modulus ‖eij‖max
2.92472 C/m2
Crystallographic Direction vmax
-0.00005
-0.78911
-0.61425

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
7.27 0.00 -0.00
0.00 7.27 0.00
-0.00 0.00 7.00
Dielectric Tensor εij (total)
42.78 0.00 -0.00
0.00 42.78 0.00
-0.00 0.00 33.84
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.39
Polycrystalline dielectric constant εpoly
(total)
2.39
Refractive Index n
1.55
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaBiO3 (mp-755568) 0.3192 0.050 3
CrBiO3 (mp-557515) 0.0832 0.013 3
FeBiO3 (mp-601706) 0.1087 0.182 3
FeBiO3 (mp-24932) 0.3381 0.020 3
FeBiO3 (mp-561766) 0.3560 0.020 3
Ca2SnWO6 (mvc-5966) 0.5024 0.074 4
Ca2MnWO6 (mvc-16535) 0.5183 0.021 4
NaNbO2F (mp-557590) 0.5248 0.176 4
TiFe(BiO3)2 (mp-604652) 0.1886 0.202 4
Ca2FeWO6 (mvc-12913) 0.5063 0.023 4
FeSb3 (mp-971669) 0.5121 0.000 2
Sb3Ir (mp-1239) 0.5412 0.000 2
Sb3Rh (mp-2395) 0.5355 0.000 2
CoSb3 (mp-1317) 0.5046 0.000 2
CoAs3 (mp-452) 0.5638 0.000 2
SrCoBiRuO6 (mp-743579) 0.5881 0.013 5
Li4Fe2TeWO12 (mp-768021) 0.6083 0.075 5
CaLaTaCrO6 (mvc-10008) 0.6194 0.024 5
LaMgFeCuO6 (mvc-8936) 0.6425 0.091 5
LaMgFeCoO6 (mvc-9008) 0.6382 0.072 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
Cr: 3.7 eV
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Cr_pv Fe_pv Bi O
Final Energy/Atom
-6.5333 eV
Corrected Energy
-74.2924 eV
-74.2924 eV = -65.3327 eV (uncorrected energy) - 4.7460 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
  • 246426
Submitted by
User remarks:
  • High pressure experimental phase
  • Bismuth ferrochromate(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)