Cr2CoSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-686354 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cr2CoSe4

MP-ID

mp-686354

Elements

Sites

Density

5.7147

g/cm³

Volume

1,112.93

Å³

Cell a

4.8519

Cell b

5.5876

Cell c

49.3888

α Angle

121.09

β Angle

103.84

γ Angle

84.29

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
2.14	41.2561	3.2	(0,0,1)
4.28	20.6280	3.4	(0,0,2)
6.43	13.7520	4.8	(0,0,3)
8.57	10.3140	2.0	(0,0,4)
12.87	6.8760	1.6	(0,0,6)
15.03	5.8937	4.7	(0,0,7)
16.76	5.2907	1.4	(0,1,-2)
17.19	5.1570	10.2	(0,0,8)
17.54	5.0554	9.9	(0,1,-1)
17.73	5.0014	2.0	(0,1,-8)
18.38	4.8277	1.7	(1,0,-2)
18.55	4.7832	24.5	(0,1,0)
18.91	4.6923	1.3	(1,0,-4)
19.36	4.5840	4.1	(0,0,9)
19.54	4.5437	1.9	(1,0,-5)
19.74	4.4964	5.1	(0,1,1)
21.40	4.1523	2.9	(1,0,-7)
22.59	3.9362	3.8	(1,0,-8)
23.21	3.8319	1.8	(1,1,-7)
23.35	3.8104	3.0	(1,1,-5)
23.45	3.7937	1.9	(1,1,-8)
23.71	3.7523	16.3	(1,1,-4)
23.73	3.7496	1.2	(1,0,5)
23.92	3.7200	1.4	(1,0,-9)

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Energy Properties

Formation Energy/atom

-0.40478

eV/atom

Energy/atom

-6.17951

eV/atom

Energy above Hull

0.3182

eV/atom

Uncorrected Energy

-5.9098

eV/atom

Volume/atom

19.87

Å³

c/a Ratio

10.1792

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

41.7185

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.037490

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

0.362

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (1)

aaabnbig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-686354

Reference Citation

The crystal structure and related material properties of Cr2CoSe4 were obtained from the Materials Project database (MP-ID: mp-686354, 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

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Raw CIF Data

# generated using pymatgen
data_Cr2CoSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85192508
_cell_length_b   5.58760914
_cell_length_c   49.38875093
_cell_angle_alpha   121.08558738
_cell_angle_beta   103.83926851
_cell_angle_gamma   84.29036171
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CoSe4
_chemical_formula_sum   'Cr16 Co8 Se32'
_cell_volume   1112.93076023
_cell_formula_units_Z   8
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  0.27479857  0.29920558  0.94268519  1.0
  Cr  Cr1  1  0.25641569  0.29085191  0.85521764  1.0
  Cr  Cr2  1  0.67125192  0.79107766  0.93467359  1.0
  Cr  Cr3  1  0.36042315  0.11256106  0.72354326  1.0
  Cr  Cr4  1  0.63745582  0.76108345  0.77289191  1.0
  Cr  Cr5  1  0.34579761  0.20716426  0.60161270  1.0
  Cr  Cr6  1  0.62538578  0.88449109  0.65159885  1.0
  Cr  Cr7  1  0.36521135  0.13026187  0.47249444  1.0
  Cr  Cr8  1  0.62904789  0.83180474  0.52351540  1.0
  Cr  Cr9  1  0.36050332  0.23622393  0.35293396  1.0
  Cr  Cr10  1  0.63943947  0.87559171  0.40092084  1.0
  Cr  Cr11  1  0.24215603  0.22137314  0.18368331  1.0
  Cr  Cr12  1  0.74440702  0.70883290  0.26982560  1.0
  Cr  Cr13  1  0.18653297  0.26044175  0.02123347  1.0
  Cr  Cr14  1  0.68718426  0.72852229  0.18201707  1.0
  Cr  Cr15  1  0.81788504  0.73481126  0.10297137  1.0
  Co  Co16  1  0.96231359  0.97033282  0.87436650  1.0
  Co  Co17  1  0.95480754  0.00481334  0.74976866  1.0
  Co  Co18  1  0.03297306  0.00940980  0.62648502  1.0
  Co  Co19  1  0.02259084  0.00854130  0.50140932  1.0
  Co  Co20  1  0.04239172  -0.01452937  0.37498012  1.0
  Co  Co21  1  0.04316412  0.03596364  0.25138720  1.0
  Co  Co22  1  0.37705409  0.29250548  0.10652661  1.0
  Co  Co23  1  0.69352093  0.71659526  0.02163022  1.0
  Se  Se24  1  0.09826212  0.77075454  0.90713405  1.0
  Se  Se25  1  0.43520150  0.82010877  0.97897006  1.0
  Se  Se26  1  0.15786024  0.89141144  0.78938530  1.0
  Se  Se27  1  0.58801390  0.26720876  0.90306195  1.0
  Se  Se28  1  0.25430460  0.65746791  0.84268289  1.0
  Se  Se29  1  0.15844931  0.81458704  0.66044934  1.0
  Se  Se30  1  0.19574544  0.88301071  0.03774123  1.0
  Se  Se31  1  0.64148189  0.32777546  0.77956151  1.0
  Se  Se32  1  0.29207182  0.67079207  0.72175644  1.0
  Se  Se33  1  0.17127418  0.84122342  0.53760127  1.0
  Se  Se34  1  0.75109804  0.12316842  0.83838682  1.0
  Se  Se35  1  0.69054827  0.33002173  0.65405728  1.0
  Se  Se36  1  0.33606210  0.67307313  0.59633789  1.0
  Se  Se37  1  0.16891261  0.78901274  0.40839822  1.0
  Se  Se38  1  0.83066621  0.20350805  0.71638423  1.0
  Se  Se39  1  0.67067187  0.31719993  0.52807592  1.0
  Se  Se40  1  0.31319774  0.65678215  0.46975331  1.0
  Se  Se41  1  0.25266058  0.87868557  0.28738935  1.0
  Se  Se42  1  0.81726019  0.14485714  0.58835270  1.0
  Se  Se43  1  0.71105342  0.32063019  0.40349789  1.0
  Se  Se44  1  0.35337262  0.66377709  0.34520477  1.0
  Se  Se45  1  0.78546767  0.08542510  0.08360571  1.0
  Se  Se46  1  0.83889721  0.17510262  0.46438447  1.0
  Se  Se47  1  0.75079626  0.34675225  0.28314792  1.0
  Se  Se48  1  0.40924100  0.73501846  0.22246968  1.0
  Se  Se49  1  0.88536746  0.29549424  0.97332471  1.0
  Se  Se50  1  0.84055274  0.10534070  0.33600620  1.0
  Se  Se51  1  0.29532275  0.58681033  0.08505477  1.0
  Se  Se52  1  0.60273983  0.19236613  0.14871825  1.0
  Se  Se53  1  0.89628377  0.24013924  0.21927060  1.0
  Se  Se54  1  0.71802760  0.40619339  0.04039207  1.0
  Se  Se55  1  0.11642325  0.68837039  0.15107090  1.0

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