Zr2Cr2F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-690241 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zr2Cr2F3

MP-ID

mp-690241

Elements

Sites

Density

4.5248

g/cm³

Volume

252.07

Å³

Cell a

6.6013

Cell b

6.6013

Cell c

5.8493

α Angle

87.62

β Angle

87.62

γ Angle

97.73

Space Group

Point Group

Crystal System

Monoclinic

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
13.55	6.5339	13.5	(1,0,0)
15.18	5.8376	43.5	(0,0,1)
19.91	4.4602	4.8	(1,0,1)
23.50	3.7850	7.4	(1,-1,1)
24.80	3.5901	40.9	(1,1,1)
26.38	3.3790	23.4	(1,1,-1)
27.30	3.2669	31.6	(2,0,0)
28.84	3.0959	38.2	(2,-1,0)
30.63	2.9188	4.0	(0,0,2)
30.72	2.9106	32.5	(2,0,1)
32.03	2.7946	100.0	(2,0,-1)
32.26	2.7745	6.2	(2,1,0)
32.43	2.7610	1.7	(2,-1,1)
33.01	2.7136	5.3	(1,0,2)
33.06	2.7098	7.7	(2,-1,-1)
34.24	2.6189	3.0	(1,0,-2)
34.95	2.5671	15.4	(2,1,1)
35.67	2.5171	81.3	(1,-1,2)
35.99	2.4952	17.7	(1,1,2)
36.13	2.4859	58.7	(2,-2,0)
36.70	2.4489	38.2	(2,1,-1)
38.25	2.3530	1.4	(1,1,-2)
39.40	2.2872	7.8	(2,-2,1)
40.45	2.2301	13.1	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.33943

eV/atom

Energy/atom

-7.36018

eV/atom

Energy above Hull

0.8173

eV/atom

Uncorrected Energy

-6.5910

eV/atom

Volume/atom

18.01

Å³

c/a Ratio

0.8861

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.1129

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.055990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

2.8705

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2361

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.918

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.270

Family

F-rich Multi-Component

Matrix Element

F · 0.429

Related Tasks

Related computation task IDs (3)

aaacbybz aaadvjzl aaadxclz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-690241

Reference Citation

The crystal structure and related material properties of Zr2Cr2F3 were obtained from the Materials Project database (MP-ID: mp-690241, 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_Zr2Cr2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60127409
_cell_length_b   6.60127409
_cell_length_c   5.84927540
_cell_angle_alpha   87.61516619
_cell_angle_beta   87.61516619
_cell_angle_gamma   97.72887300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cr2F3
_chemical_formula_sum   'Zr4 Cr4 F6'
_cell_volume   252.07146316
_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
  Zr  Zr0  1  0.83628000  0.83628000  0.19578000  1.0
  Zr  Zr1  1  0.77557200  0.31473100  0.37116000  1.0
  Zr  Zr2  1  0.31473100  0.77557200  0.37116000  1.0
  Zr  Zr3  1  0.21336300  0.21336300  0.19239200  1.0
  Cr  Cr4  1  0.03274200  0.53358300  0.89262800  1.0
  Cr  Cr5  1  0.98516300  0.98516300  0.58880100  1.0
  Cr  Cr6  1  0.33276600  0.33276600  0.63224600  1.0
  Cr  Cr7  1  0.53358300  0.03274200  0.89262800  1.0
  F  F8  1  0.60823400  0.60823400  0.35011900  1.0
  F  F9  1  0.42715100  0.80176800  0.70090500  1.0
  F  F10  1  0.80176800  0.42715100  0.70090500  1.0
  F  F11  1  0.28957200  0.57827400  0.08277300  1.0
  F  F12  1  0.57827400  0.28957200  0.08277300  1.0
  F  F13  1  0.02680000  0.02680000  0.94572900  1.0

Get direct link