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Cr2FeO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104680 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cr2FeO4
MP-ID
mp-1104680
Elements
3
Sites
14
Density
4.7729
g/cm³
Volume
155.75
ų
Cell a
6.0328
Å
Cell b
5.9922
Å
Cell c
6.0404
Å
α Angle
60.62
°
β Angle
60.70
°
γ Angle
91.27
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
17.94 4.9451 27.1 (1,0,1)
17.96 4.9381 27.4 (1,0,0)
17.97 4.9374 27.4 (0,1,1)
18.10 4.9009 27.8 (0,1,0)
29.28 3.0503 68.1 (1,-1,-1)
29.42 3.0363 67.5 (1,-1,1)
29.59 3.0193 64.7 (1,1,2)
29.62 3.0157 64.4 (2,0,1)
29.79 2.9994 63.7 (1,1,0)
29.83 2.9953 63.5 (0,2,1)
34.52 2.5985 96.9 (0,1,2)
34.56 2.5953 96.3 (1,0,2)
34.58 2.5937 96.9 (2,-1,0)
34.60 2.5922 96.2 (1,0,-1)
34.63 2.5904 96.2 (2,-1,1)
34.67 2.5871 96.0 (1,-2,-1)
34.74 2.5825 95.5 (0,1,-1)
34.81 2.5776 95.4 (1,-2,0)
35.14 2.5539 99.7 (2,1,2)
35.24 2.5469 100.0 (2,1,1)
35.24 2.5466 99.9 (1,2,2)
35.40 2.5356 98.5 (1,2,1)
36.33 2.4726 19.5 (2,0,2)
36.39 2.4690 19.0 (2,0,0)
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Energy Properties

Formation Energy/atom
-2.18039
eV/atom
Energy/atom
-8.97581
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.6898
eV/atom
Volume/atom
11.12
ų
c/a Ratio
1.0013

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0002
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.012840
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
44.4278
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.506%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8544
smaller = more stable mixing
VEC
5.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.163
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.536
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104680
Reference Citation

The crystal structure and related material properties of Cr2FeO4 were obtained from the Materials Project database (MP-ID: mp-1104680, 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_Cr2FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03282646
_cell_length_b   5.99222044
_cell_length_c   6.04040665
_cell_angle_alpha   60.62118004
_cell_angle_beta   60.70208777
_cell_angle_gamma   91.26828348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeO4
_chemical_formula_sum   'Cr4 Fe2 O8'
_cell_volume   155.74937952
_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  0.99999400  0.99998200  0.50001000  1.0
  Cr  Cr1  1  0.00000400  0.50000400  0.99999800  1.0
  Cr  Cr2  1  0.00000500  0.50000400  0.49999800  1.0
  Cr  Cr3  1  0.49999700  0.50000400  0.00000200  1.0
  Fe  Fe4  1  0.62532300  0.87521900  0.25005200  1.0
  Fe  Fe5  1  0.37467800  0.12478000  0.74995500  1.0
  O  O6  1  0.75855500  0.73034400  0.52868600  1.0
  O  O7  1  0.23167100  0.25965100  0.02743000  1.0
  O  O8  1  0.78711800  0.26014500  0.47150400  1.0
  O  O9  1  0.76006100  0.28879500  0.97082600  1.0
  O  O10  1  0.24144400  0.26965800  0.47131300  1.0
  O  O11  1  0.76832700  0.74035300  0.97256400  1.0
  O  O12  1  0.21288100  0.73985300  0.52849300  1.0
  O  O13  1  0.23994200  0.71121000  0.02917100  1.0
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