CrFeCoNi

High-Entropy Materials HEA

MP-ID: mp-1096923 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CrFeCoNi

MP-ID

mp-1096923

Elements

Sites

Density

8.4848

g/cm³

Volume

706.01

Å³

Cell a

9.9836

Cell b

9.9871

Cell c

9.9969

α Angle

90.00

β Angle

119.92

γ Angle

119.97

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 13)

2θ	d (Å)	I	hkl
44.33	2.0435	100.0	(0,0,4)
44.40	2.0404	99.8	(0,4,0)
44.44	2.0387	99.6	(4,-4,0)
44.45	2.0382	99.3	(4,0,-4)
51.71	1.7679	61.4	(4,0,0)
51.75	1.7664	61.0	(4,-4,-4)
51.76	1.7663	61.1	(0,4,-4)
76.07	1.2511	17.3	(0,4,4)
76.13	1.2503	17.3	(4,-4,4)
76.19	1.2496	17.2	(4,0,-8)
76.25	1.2487	17.3	(4,4,-4)
76.27	1.2484	17.3	(4,-8,0)
76.30	1.2480	17.2	(8,-4,-4)

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Energy Properties

Formation Energy/atom

0.14629

eV/atom

Energy/atom

-7.61287

eV/atom

Energy above Hull

0.1947

eV/atom

Uncorrected Energy

-7.6129

eV/atom

Volume/atom

11.03

Å³

c/a Ratio

1.0013

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1879

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.250

Element Family

3d-TM

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

5.7528

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.176%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0967

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.750

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacxotv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096923

Reference Citation

The crystal structure and related material properties of CrFeCoNi were obtained from the Materials Project database (MP-ID: mp-1096923, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CrFeCoNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98361500
_cell_length_b   9.98709314
_cell_length_c   9.99684625
_cell_angle_alpha   89.99746070
_cell_angle_beta   119.91749994
_cell_angle_gamma   119.97154808
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeCoNi
_chemical_formula_sum   'Cr16 Fe16 Co16 Ni16'
_cell_volume   706.01041150
_cell_formula_units_Z   16
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  0.99950900  0.74918900  0.99646600  1.0
  Cr  Cr1  1  0.99929400  0.25024100  0.99203000  1.0
  Cr  Cr2  1  0.74902500  0.75170800  0.74818700  1.0
  Cr  Cr3  1  0.49646700  0.75007100  0.49426200  1.0
  Cr  Cr4  1  0.25331700  0.25153800  0.25060400  1.0
  Cr  Cr5  1  0.25053100  0.74853900  0.24999300  1.0
  Cr  Cr6  1  0.74845400  0.24980300  0.99948200  1.0
  Cr  Cr7  1  0.49382900  0.74894900  0.00324400  1.0
  Cr  Cr8  1  0.24979100  0.49601100  0.74516400  1.0
  Cr  Cr9  1  0.99875900  0.99867300  0.49807300  1.0
  Cr  Cr10  1  0.25155600  0.49870800  0.00584100  1.0
  Cr  Cr11  1  0.00458000  0.00534500  0.75879400  1.0
  Cr  Cr12  1  0.00208800  0.50645700  0.76090500  1.0
  Cr  Cr13  1  0.74718900  0.24775800  0.49866800  1.0
  Cr  Cr14  1  0.74719700  0.99896900  0.49982000  1.0
  Cr  Cr15  1  0.50438100  0.75117600  0.25389500  1.0
  Fe  Fe16  1  0.74792700  0.25095800  0.74362700  1.0
  Fe  Fe17  1  0.75074900  0.99993300  0.74721300  1.0
  Fe  Fe18  1  0.50137800  0.49825900  0.50145300  1.0
  Fe  Fe19  1  0.49933000  0.00003800  0.49983800  1.0
  Fe  Fe20  1  0.74746200  0.74659000  0.99865300  1.0
  Fe  Fe21  1  0.50352100  0.25458700  0.74977700  1.0
  Fe  Fe22  1  0.25303300  0.00211200  0.50075200  1.0
  Fe  Fe23  1  0.99907600  0.00029300  0.24963400  1.0
  Fe  Fe24  1  0.49991400  0.24999100  0.00243500  1.0
  Fe  Fe25  1  0.24767400  0.24740900  0.74946200  1.0
  Fe  Fe26  1  0.99910400  0.74983800  0.49742900  1.0
  Fe  Fe27  1  0.99981000  0.49951000  0.49958100  1.0
  Fe  Fe28  1  0.00185900  0.24949300  0.50078600  1.0
  Fe  Fe29  1  0.00312700  0.75212100  0.75331100  1.0
  Fe  Fe30  1  0.99948800  0.24982000  0.75048600  1.0
  Fe  Fe31  1  0.74975200  0.49603300  0.50178700  1.0
  Co  Co32  1  0.00020700  0.50080700  0.99921500  1.0
  Co  Co33  1  0.75221100  0.50109400  0.75299800  1.0
  Co  Co34  1  0.49883800  0.24906700  0.49876000  1.0
  Co  Co35  1  0.25023100  0.99985800  0.24948100  1.0
  Co  Co36  1  0.24642200  0.49802500  0.24550800  1.0
  Co  Co37  1  0.75317900  0.50279100  0.99958100  1.0
  Co  Co38  1  0.50241100  0.50328400  0.75319400  1.0
  Co  Co39  1  0.50015400  0.00173300  0.75087300  1.0
  Co  Co40  1  0.25011900  0.75046600  0.50188600  1.0
  Co  Co41  1  0.00267300  0.74828300  0.24956500  1.0
  Co  Co42  1  0.49676900  0.99805000  0.99750300  1.0
  Co  Co43  1  0.74814700  0.74988500  0.24718600  1.0
  Co  Co44  1  0.24983800  0.25036000  0.00127000  1.0
  Co  Co45  1  0.24711100  0.99695200  0.99866900  1.0
  Co  Co46  1  0.24797200  0.74846900  0.99886600  1.0
  Co  Co47  1  0.49731900  0.24808900  0.25010000  1.0
  Ni  Ni48  1  0.00009900  0.99877000  0.99978100  1.0
  Ni  Ni49  1  0.74890100  0.99876800  0.99877000  1.0
  Ni  Ni50  1  0.50110700  0.75195800  0.75114100  1.0
  Ni  Ni51  1  0.25222300  0.25142200  0.50115700  1.0
  Ni  Ni52  1  0.25261300  0.50194400  0.50052900  1.0
  Ni  Ni53  1  0.00133000  0.50157100  0.25067500  1.0
  Ni  Ni54  1  0.00122900  0.25067900  0.25038500  1.0
  Ni  Ni55  1  0.49820400  0.49860700  0.99848100  1.0
  Ni  Ni56  1  0.25088500  0.99894600  0.75069100  1.0
  Ni  Ni57  1  0.25031400  0.75049800  0.75125900  1.0
  Ni  Ni58  1  0.74980200  0.50058000  0.24937800  1.0
  Ni  Ni59  1  0.75015800  0.24907800  0.25101100  1.0
  Ni  Ni60  1  0.74950900  0.00060500  0.24766700  1.0
  Ni  Ni61  1  0.75153900  0.74914600  0.50170500  1.0
  Ni  Ni62  1  0.50118300  0.50095000  0.25152100  1.0
  Ni  Ni63  1  0.49813200  0.99914400  0.24954200  1.0

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