Cr3(FeO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756710 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Cr3(FeO4)2

MP-ID

mp-756710

Elements

Sites

Density

4.3907

g/cm³

Volume

149.64

Å³

Cell a

5.9793

Cell b

5.9793

Cell c

5.9393

α Angle

59.78

β Angle

59.78

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.19	4.8766	97.4	(1,1,1)
18.36	4.8331	30.0	(0,0,1)
21.08	4.2137	48.9	(1,1,0)
29.89	2.9897	15.1	(2,1,1)
30.09	2.9695	11.1	(1,1,2)
35.21	2.5488	43.3	(2,0,1)
35.30	2.5425	100.0	(2,1,2)
35.48	2.5301	49.6	(1,0,2)
36.86	2.4383	21.7	(2,2,2)
37.21	2.4165	8.1	(0,0,2)
42.93	2.1069	92.7	(2,2,0)
46.84	1.9396	10.5	(3,2,2)
47.05	1.9313	3.9	(2,2,3)
47.26	1.9232	5.6	(1,1,3)
48.16	1.8895	3.7	(3,2,1)
48.44	1.8794	2.6	(2,1,3)
53.06	1.7261	2.5	(3,3,2)
53.19	1.7222	3.2	(3,2,3)
53.57	1.7106	2.4	(1,0,3)
56.62	1.6255	24.6	(3,3,3)
56.75	1.6223	34.4	(3,1,3)
56.93	1.6174	16.2	(2,0,3)
57.18	1.6110	1.6	(0,0,3)
62.09	1.4948	51.0	(4,2,2)

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Energy Properties

Formation Energy/atom

-1.92446

eV/atom

Energy/atom

-8.50006

eV/atom

Energy above Hull

0.1149

eV/atom

Uncorrected Energy

-7.2689

eV/atom

Volume/atom

11.51

Å³

c/a Ratio

0.9933

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5805

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.023930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9251

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6915

J/mol·K

Ω Parameter

44.1638

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.090%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8345

smaller = more stable mixing

VEC

5.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.142

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.479

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (5)

aaadqdyv aaadvdoc aaadwsqh aaaeplqf aaafaxwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756710

Reference Citation

The crystal structure and related material properties of Cr3(FeO4)2 were obtained from the Materials Project database (MP-ID: mp-756710, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cr3(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97929777
_cell_length_b   5.97929777
_cell_length_c   5.93934436
_cell_angle_alpha   59.77722513
_cell_angle_beta   59.77722513
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3(FeO4)2
_chemical_formula_sum   'Cr3 Fe2 O8'
_cell_volume   149.64191637
_cell_formula_units_Z   1
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  0.62211400  0.13871000  0.61706200  1.0
  Cr  Cr1  1  0.13871000  0.62211400  0.61706200  1.0
  Cr  Cr2  1  0.62211400  0.62211400  0.61706200  1.0
  Fe  Fe3  1  0.00182900  0.00182900  0.99451300  1.0
  Fe  Fe4  1  0.62191700  0.62191700  0.13424700  1.0
  O  O5  1  0.83328800  0.38356700  0.39957700  1.0
  O  O6  1  0.38356700  0.38356700  0.39957700  1.0
  O  O7  1  0.38356700  0.83328800  0.39957700  1.0
  O  O8  1  0.39155900  0.39155900  0.82532200  1.0
  O  O9  1  0.86771700  0.86771700  0.39684800  1.0
  O  O10  1  0.86776800  0.39807900  0.86638400  1.0
  O  O11  1  0.39807900  0.86776800  0.86638400  1.0
  O  O12  1  0.86776800  0.86776800  0.86638400  1.0

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