Cr2CoSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078160 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Cr2CoSe4

MP-ID

mp-1078160

Elements

Sites

Density

6.1924

g/cm³

Volume

128.38

Å³

Cell a

3.6561

Cell b

6.3634

Cell c

6.5615

α Angle

117.63

β Angle

106.18

γ Angle

90.00

Space Group

C2/m

Point Group

2/m

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
15.90	5.5723	6.8	(0,1,0)
16.06	5.5183	3.2	(0,0,1)
16.26	5.4525	14.2	(0,1,-1)
25.67	3.4706	7.6	(1,0,0)
27.71	3.2199	1.5	(0,1,1)
28.33	3.1506	3.8	(0,1,-2)
32.13	2.7861	27.0	(0,2,0)
32.40	2.7636	100.0	(1,1,0)
32.45	2.7592	10.3	(0,0,2)
32.76	2.7339	45.9	(1,-1,1)
32.85	2.7263	51.9	(0,2,-2)
34.59	2.5933	10.6	(1,0,1)
38.54	2.3357	3.6	(1,-2,1)
42.85	2.1106	22.8	(0,2,1)
43.20	2.0942	38.3	(1,1,1)
43.67	2.0728	1.2	(0,3,-2)
43.75	2.0693	1.8	(0,1,-3)
43.77	2.0684	51.6	(1,-1,2)
43.98	2.0588	17.7	(0,2,-3)
44.70	2.0276	6.1	(1,2,0)
49.04	1.8574	4.9	(0,3,0)
49.71	1.8343	63.7	(1,-3,1)
49.89	1.8281	33.1	(2,0,-1)
52.82	1.7332	1.2	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.68344

eV/atom

Energy/atom

-6.45818

eV/atom

Energy above Hull

0.0395

eV/atom

Uncorrected Energy

-6.1885

eV/atom

Volume/atom

18.34

Å³

c/a Ratio

1.7947

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054530

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

14.0857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.003%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4098

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadmlus aaaeqzmi aaaezvtk aaaezxqz aaafcayy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078160

Reference Citation

The crystal structure and related material properties of Cr2CoSe4 were obtained from the Materials Project database (MP-ID: mp-1078160, 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_Cr2CoSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65609400
_cell_length_b   6.36340313
_cell_length_c   6.56154397
_cell_angle_alpha   117.63132175
_cell_angle_beta   106.17667382
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CoSe4
_chemical_formula_sum   'Cr2 Co1 Se4'
_cell_volume   128.38417542
_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  0.73956700  0.71852800  0.47913400  1.0
  Cr  Cr1  1  0.26043300  0.28147200  0.52086600  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.62842100  0.97227900  0.25684200  1.0
  Se  Se4  1  0.37157900  0.02772100  0.74315800  1.0
  Se  Se5  1  0.88504000  0.55694600  0.77008000  1.0
  Se  Se6  1  0.11496000  0.44305400  0.22992000  1.0

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