Cr4OF11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-807503 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cr4OF11

MP-ID

mp-807503

Elements

Sites

Density

3.6188

g/cm³

Volume

198.67

Å³

Cell a

5.0568

Cell b

5.3266

Cell c

8.8006

α Angle

106.52

β Angle

89.53

γ Angle

117.89

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
19.89	4.4644	100.0	(0,1,0)
21.30	4.1723	13.8	(1,-1,1)
24.13	3.6882	61.6	(1,0,1)
33.52	2.6737	14.2	(1,1,-1)
33.74	2.6563	19.2	(1,-2,1)
35.24	2.5466	2.4	(1,-1,3)
35.51	2.5282	3.8	(1,0,-3)
39.26	2.2946	7.9	(1,1,1)
39.69	2.2709	8.2	(1,-2,-1)
40.41	2.2322	21.2	(0,2,0)
40.79	2.2122	7.4	(1,0,3)
40.80	2.2118	3.4	(1,-2,3)
40.83	2.2103	7.4	(2,0,0)
40.83	2.2102	10.4	(1,1,-3)
41.23	2.1898	13.8	(1,-1,-3)
41.23	2.1896	1.5	(2,-2,0)
41.56	2.1732	10.3	(2,-1,2)
41.56	2.1731	32.1	(0,1,-4)
41.99	2.1515	2.4	(2,-1,-2)
43.37	2.0863	3.1	(0,0,4)
43.38	2.0861	4.2	(2,-2,2)
43.42	2.0843	3.3	(2,0,-2)
49.42	1.8441	10.9	(2,0,2)
49.43	1.8439	9.8	(0,2,-4)

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Energy Properties

Formation Energy/atom

-0.34118

eV/atom

Energy/atom

-4.37997

eV/atom

Energy above Hull

2.5748

eV/atom

Uncorrected Energy

-3.5197

eV/atom

Volume/atom

12.42

Å³

c/a Ratio

1.7404

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.055370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.688

Element Family

Metalloid-Nonmetal

Solute Fraction

0.313

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7775

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4638

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9935

smaller = more stable mixing

VEC

5.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.447

Family

F-rich Multi-Component

Matrix Element

F · 0.688

Related Tasks

Related computation task IDs (2)

aaabtynv aaabwcfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807503

Reference Citation

The crystal structure and related material properties of Cr4OF11 were obtained from the Materials Project database (MP-ID: mp-807503, 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_Cr4OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05681800
_cell_length_b   5.32658059
_cell_length_c   8.80062834
_cell_angle_alpha   106.52188546
_cell_angle_beta   89.52571706
_cell_angle_gamma   117.89245569
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4OF11
_chemical_formula_sum   'Cr4 O1 F11'
_cell_volume   198.67140708
_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  0.74173700  0.00203500  0.25587200  1.0
  Cr  Cr1  1  0.50625200  0.00231200  0.49190600  1.0
  Cr  Cr2  1  0.25183900  0.99789300  0.74959900  1.0
  Cr  Cr3  1  0.99962100  0.99889800  0.00181400  1.0
  O  O4  1  0.56307500  0.12381600  0.31308100  1.0
  F  F5  1  0.43621200  0.88307800  0.68040200  1.0
  F  F6  1  0.43556000  0.11612200  0.06707600  1.0
  F  F7  1  0.50547200  0.49808500  0.37618100  1.0
  F  F8  1  0.99382100  0.49678100  0.12623100  1.0
  F  F9  1  0.06417800  0.12216500  0.81392700  1.0
  F  F10  1  0.06660000  0.87740500  0.43703500  1.0
  F  F11  1  0.93596900  0.12194700  0.56353500  1.0
  F  F12  1  0.93155500  0.88114100  0.18730600  1.0
  F  F13  1  0.00433400  0.49978300  0.87553800  1.0
  F  F14  1  0.49948100  0.49970500  0.62484800  1.0
  F  F15  1  0.56429500  0.87883400  0.93564900  1.0

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