Cr4(OF3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-807511 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cr4(OF3)3

MP-ID

mp-807511

Elements

Sites

Density

3.6097

g/cm³

Volume

196.42

Å³

Cell a

5.0330

Cell b

5.3061

Cell c

8.8236

α Angle

107.37

β Angle

89.55

γ Angle

117.85

Space Group

Point Group

Crystal System

Triclinic

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
20.08	4.4230	100.0	(0,1,0)
21.33	4.1657	18.4	(1,-1,1)
24.33	3.6580	62.4	(1,0,1)
33.63	2.6652	11.9	(1,1,-1)
33.87	2.6467	22.7	(1,-2,1)
35.22	2.5479	2.6	(1,-1,3)
35.48	2.5299	3.8	(1,0,-3)
39.71	2.2699	7.6	(1,1,1)
40.14	2.2462	7.5	(1,-2,-1)
40.64	2.2199	5.0	(1,-2,3)
40.66	2.2190	9.8	(1,1,-3)
40.80	2.2115	22.8	(0,2,0)
41.07	2.1978	7.0	(2,0,0)
41.11	2.1958	6.6	(1,0,3)
41.36	2.1830	27.9	(0,1,-4)
41.49	2.1766	2.2	(2,-2,0)
41.54	2.1738	14.5	(1,-1,-3)
41.75	2.1637	11.3	(2,-1,2)
42.18	2.1423	2.4	(2,-1,-2)
43.45	2.0829	4.4	(2,-2,2)
43.47	2.0819	3.1	(2,0,-2)
43.52	2.0796	2.2	(0,0,4)
49.12	1.8547	8.4	(0,2,-4)
49.86	1.8290	10.6	(2,0,2)

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Energy Properties

Formation Energy/atom

0.24987

eV/atom

Energy/atom

-4.16808

eV/atom

Energy above Hull

2.9188

eV/atom

Uncorrected Energy

-3.2797

eV/atom

Volume/atom

12.28

Å³

c/a Ratio

1.7531

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9995

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.045820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.563

Element Family

Metalloid-Nonmetal

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9841

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1817

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.104%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9676

smaller = more stable mixing

VEC

5.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8958

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.315

Family

F-rich Multi-Component

Matrix Element

F · 0.563

Related Tasks

Related computation task IDs (2)

aaabtyod aaabwcfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807511

Reference Citation

The crystal structure and related material properties of Cr4(OF3)3 were obtained from the Materials Project database (MP-ID: mp-807511, 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_Cr4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03302300
_cell_length_b   5.30604906
_cell_length_c   8.82358708
_cell_angle_alpha   107.36542838
_cell_angle_beta   89.54830891
_cell_angle_gamma   117.85082538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4(OF3)3
_chemical_formula_sum   'Cr4 O3 F9'
_cell_volume   196.41613333
_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  0.25537600  0.00236500  0.75065500  1.0
  Cr  Cr1  1  0.48972100  0.00581500  0.50149400  1.0
  Cr  Cr2  1  0.73029000  0.99997900  0.24395900  1.0
  Cr  Cr3  1  0.03154500  0.99135600  0.00646700  1.0
  O  O4  1  0.17855400  0.91488000  0.91223800  1.0
  O  O5  1  0.31131200  0.87377100  0.18357600  1.0
  O  O6  1  0.32099700  0.08686000  0.58936500  1.0
  F  F7  1  0.17580300  0.11618600  0.31556500  1.0
  F  F8  1  0.25123200  0.49942600  0.62198700  1.0
  F  F9  1  0.25447200  0.50039100  0.87858300  1.0
  F  F10  1  0.68003600  0.88790000  0.43314100  1.0
  F  F11  1  0.68793400  0.11948200  0.81925900  1.0
  F  F12  1  0.76072400  0.50404000  0.12246900  1.0
  F  F13  1  0.73690100  0.50097400  0.37436700  1.0
  F  F14  1  0.81875800  0.11918900  0.06163500  1.0
  F  F15  1  0.81634400  0.87738900  0.68524000  1.0

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