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CrFe(BiO3)2

High-Entropy Materials HEA

MP-ID: mp-551086 · Space group: R3 (#146)

Basic Information

Formula
CrFe(BiO3)2
MP-ID
mp-551086
Elements
4
Sites
20
Density
8.1350
g/cm³
Volume
253.85
ų
Cell a
5.6123
Å
Cell b
5.6121
Å
Cell c
9.8542
Å
α Angle
73.46
°
β Angle
73.46
°
γ Angle
60.00
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.29 3.9887 83.8 (1,0,-1)
22.29 3.9885 83.8 (0,1,-1)
22.29 3.9885 83.8 (1,1,2)
31.56 2.8349 100.0 (1,1,-2)
31.56 2.8348 100.0 (0,1,3)
31.56 2.8348 100.0 (1,0,3)
31.89 2.8062 99.6 (2,1,1)
31.89 2.8061 99.6 (1,2,1)
31.89 2.8060 99.5 (1,-1,0)
37.43 2.4030 1.5 (1,-1,-2)
38.70 2.3266 32.3 (0,0,4)
39.25 2.2951 32.7 (2,2,0)
39.26 2.2950 32.7 (2,0,2)
39.26 2.2950 32.7 (0,2,2)
45.48 1.9943 47.5 (2,0,-2)
45.48 1.9943 47.5 (0,2,-2)
45.48 1.9942 47.6 (2,2,4)
50.99 1.7911 17.3 (2,1,-3)
50.99 1.7911 17.3 (1,2,-3)
50.99 1.7911 17.3 (1,-1,-4)
50.99 1.7910 17.3 (1,-1,4)
50.99 1.7910 17.3 (2,1,5)
50.99 1.7910 17.3 (1,2,5)
51.44 1.7766 10.2 (3,1,0)
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Energy Properties

Formation Energy/atom
-1.82342
eV/atom
Energy/atom
-7.38251
eV/atom
Energy above Hull
0.0159
eV/atom
Uncorrected Energy
-6.5448
eV/atom
Volume/atom
12.69
ų
c/a Ratio
1.7558

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0002
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.023640
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
1.2631
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.202%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7689
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.877
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-551086
Reference Citation

The crystal structure and related material properties of CrFe(BiO3)2 were obtained from the Materials Project database (MP-ID: mp-551086, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CrFe(BiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61230527
_cell_length_b   5.61209181
_cell_length_c   9.85418893
_cell_angle_alpha   73.45728445
_cell_angle_beta   73.45807227
_cell_angle_gamma   59.99838310
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe(BiO3)2
_chemical_formula_sum   'Cr2 Fe2 Bi4 O12'
_cell_volume   253.84665671
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.88710500  0.88711100  0.33874200  1.0
  Cr  Cr1  1  0.38765000  0.38763900  0.83706100  1.0
  Fe  Fe2  1  0.13481400  0.13480300  0.59562800  1.0
  Fe  Fe3  1  0.63517600  0.63518800  0.09451800  1.0
  Bi  Bi4  1  0.74589000  0.74584800  0.76224800  1.0
  Bi  Bi5  1  0.24594100  0.24592400  0.26208300  1.0
  Bi  Bi6  1  0.99720400  0.99724300  0.00825700  1.0
  Bi  Bi7  1  0.49746300  0.49752000  0.50741000  1.0
  O  O8  1  0.00147400  0.45240800  0.94594300  1.0
  O  O9  1  0.50120500  0.95049700  0.44505900  1.0
  O  O10  1  0.60019400  0.00146400  0.94596500  1.0
  O  O11  1  0.10329200  0.50119500  0.44507600  1.0
  O  O12  1  0.45238700  0.60021800  0.94594900  1.0
  O  O13  1  0.95045700  0.10332900  0.44506000  1.0
  O  O14  1  0.35039300  0.20318000  0.69719900  1.0
  O  O15  1  0.84793900  0.70501000  0.19714900  1.0
  O  O16  1  0.74925200  0.35035500  0.69720200  1.0
  O  O17  1  0.24993900  0.84790000  0.19715900  1.0
  O  O18  1  0.20321300  0.74923400  0.69716400  1.0
  O  O19  1  0.70501500  0.24993300  0.19712900  1.0
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