Cr2OF2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754067 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Cr2OF2

MP-ID

mp-754067

Elements

Sites

Density

2.7995

g/cm³

Volume

187.42

Å³

Cell a

7.3159

Cell b

6.4896

Cell c

6.0193

α Angle

71.47

β Angle

57.25

γ Angle

51.27

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

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
17.53	5.0602	100.0	(1,0,0)
24.48	3.6358	2.7	(2,1,1)
29.13	3.0659	11.3	(2,1,0)
30.21	2.9587	1.5	(1,2,1)
31.31	2.8566	8.3	(1,-1,0)
31.37	2.8511	8.8	(1,-1,1)
32.87	2.7250	2.9	(2,2,0)
35.48	2.5301	41.5	(2,0,0)
36.83	2.4403	2.2	(2,0,2)
39.31	2.2920	10.9	(0,2,-1)
40.35	2.2350	4.3	(0,2,1)
44.48	2.0368	3.0	(3,2,0)
46.03	1.9717	4.6	(3,1,0)
47.00	1.9334	6.1	(1,3,1)
48.53	1.8760	5.7	(2,-1,0)
49.14	1.8540	2.4	(3,0,2)
50.18	1.8179	15.5	(4,2,2)
52.14	1.7541	4.6	(1,3,-1)
54.39	1.6867	1.8	(3,0,0)
54.96	1.6707	3.6	(4,1,2)
58.54	1.5768	3.1	(2,4,1)
60.38	1.5329	7.5	(4,2,0)
61.75	1.5023	2.3	(4,4,1)
62.44	1.4873	2.4	(2,-2,1)

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Energy Properties

Formation Energy/atom

-2.39634

eV/atom

Energy/atom

-8.01299

eV/atom

Energy above Hull

0.0860

eV/atom

Uncorrected Energy

-6.8912

eV/atom

Volume/atom

18.74

Å³

c/a Ratio

0.8228

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.085370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.184%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0668

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.496

Family

Cr-rich Multi-Component

Matrix Element

Cr · 0.400

Related Tasks

Related computation task IDs (4)

aaadmgwj aaadvcxm aaaeaasa aaaemvrd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754067

Reference Citation

The crystal structure and related material properties of Cr2OF2 were obtained from the Materials Project database (MP-ID: mp-754067, 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_Cr2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31590649
_cell_length_b   6.48957455
_cell_length_c   6.01933127
_cell_angle_alpha   71.47311689
_cell_angle_beta   57.25416157
_cell_angle_gamma   51.27272154
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2OF2
_chemical_formula_sum   'Cr4 O2 F4'
_cell_volume   187.42272359
_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  0.12500000  0.12500000  0.62500000  1.0
  Cr  Cr1  1  0.12500000  0.12500000  0.12500000  1.0
  Cr  Cr2  1  0.12500000  0.62500000  0.12500000  1.0
  Cr  Cr3  1  0.62500000  0.12500000  0.12500000  1.0
  O  O4  1  0.25000000  0.25000000  0.25000000  1.0
  O  O5  1  0.00000000  0.00000000  0.00000000  1.0
  F  F6  1  0.24833800  0.24833800  0.75166200  1.0
  F  F7  1  0.49833800  0.49833800  0.00166200  1.0
  F  F8  1  0.75166200  0.75166200  0.24833800  1.0
  F  F9  1  0.00166200  0.00166200  0.49833800  1.0

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