Cr(FeSe2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673844 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cr(FeSe2)2

MP-ID

mp-673844

Elements

Sites

Density

5.4448

g/cm³

Volume

146.24

Å³

Cell a

4.6119

Cell b

5.9329

Cell c

6.4009

α Angle

114.99

β Angle

110.44

γ Angle

90.44

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
16.59	5.3450	18.1	(0,0,1)
16.77	5.2869	51.4	(0,1,0)
17.44	5.0854	43.7	(0,1,-1)
20.91	4.2487	36.2	(1,0,0)
21.05	4.2201	29.7	(1,0,-1)
24.36	3.6540	17.3	(1,-1,0)
24.56	3.6252	25.9	(1,1,-1)
28.63	3.1175	28.6	(0,1,1)
29.28	3.0507	28.1	(1,1,0)
29.32	3.0463	31.1	(1,-1,-1)
29.84	2.9939	1.7	(0,1,-2)
29.91	2.9876	79.3	(1,-1,1)
30.16	2.9632	95.8	(0,2,-1)
30.28	2.9522	81.7	(1,1,-2)
31.59	2.8324	3.7	(1,0,1)
31.88	2.8071	3.1	(1,0,-2)
33.53	2.6725	69.2	(0,0,2)
33.91	2.6435	37.3	(0,2,0)
35.30	2.5427	3.7	(0,2,-2)
36.61	2.4548	3.1	(1,-2,0)
36.79	2.4428	4.1	(1,2,-1)
37.18	2.4184	23.5	(1,-2,1)
37.53	2.3965	16.3	(1,2,-2)
39.07	2.3058	100.0	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.37861

eV/atom

Energy/atom

-6.17529

eV/atom

Energy above Hull

0.2720

eV/atom

Uncorrected Energy

-5.9056

eV/atom

Volume/atom

20.89

Å³

c/a Ratio

1.3879

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4949

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

54.0765

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.839%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3879

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.163

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.328

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadohgy aaadvrwr aaadxqgn aaaepwjx aaafbekg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673844

Reference Citation

The crystal structure and related material properties of Cr(FeSe2)2 were obtained from the Materials Project database (MP-ID: mp-673844, 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_Cr(FeSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61185800
_cell_length_b   5.93286653
_cell_length_c   6.40085884
_cell_angle_alpha   114.98808629
_cell_angle_beta   110.43824897
_cell_angle_gamma   90.44448408
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr(FeSe2)2
_chemical_formula_sum   'Cr1 Fe2 Se4'
_cell_volume   146.24389516
_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  0.66865900  0.21184000  0.01008800  1.0
  Fe  Fe1  1  0.20913300  0.74689500  0.77968400  1.0
  Fe  Fe2  1  0.42958600  0.68253500  0.21112000  1.0
  Se  Se3  1  0.36867800  0.07178500  0.19850400  1.0
  Se  Se4  1  0.97749800  0.63220200  0.32419900  1.0
  Se  Se5  1  0.19465400  0.35747300  0.79821600  1.0
  Se  Se6  1  0.65179100  0.79727000  0.67818800  1.0

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