Basic Information
Formula
Cr2CoSe4
MP-ID
mp-937728
Elements
3
Sites
7
Density
5.7130
g/cm³
Volume
139.16
ų
Cell a
4.9433
Å
Cell b
5.1000
Å
Cell c
6.4443
Å
α Angle
110.89
°
β Angle
106.78
°
γ Angle
98.91
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.86 | 5.5871 | 10.8 | (0,0,1) |
| 19.20 | 4.6231 | 45.5 | (0,1,-1) |
| 19.46 | 4.5625 | 13.9 | (0,1,0) |
| 19.59 | 4.5320 | 8.0 | (1,0,0) |
| 20.11 | 4.4154 | 100.0 | (1,0,-1) |
| 23.34 | 3.8112 | 4.7 | (1,-1,0) |
| 27.33 | 3.2629 | 3.4 | (1,1,-1) |
| 27.79 | 3.2104 | 42.4 | (1,-1,1) |
| 28.89 | 3.0900 | 1.6 | (1,-1,-1) |
| 29.57 | 3.0205 | 5.0 | (0,1,-2) |
| 29.65 | 3.0130 | 2.5 | (1,0,1) |
| 30.09 | 2.9701 | 8.6 | (0,1,1) |
| 30.71 | 2.9115 | 41.1 | (1,0,-2) |
| 31.58 | 2.8329 | 1.2 | (1,1,0) |
| 31.93 | 2.8026 | 3.4 | (1,1,-2) |
| 32.04 | 2.7936 | 33.3 | (0,0,2) |
| 35.64 | 2.5188 | 10.0 | (0,2,-1) |
| 36.83 | 2.4403 | 2.1 | (2,0,-1) |
| 38.95 | 2.3123 | 1.2 | (2,-1,0) |
| 39.50 | 2.2813 | 11.2 | (0,2,0) |
| 39.64 | 2.2734 | 36.3 | (2,-1,-1) |
| 40.83 | 2.2103 | 1.5 | (1,-1,-2) |
| 42.33 | 2.1351 | 6.8 | (1,1,1) |
| 42.88 | 2.1093 | 1.5 | (1,1,-3) |
Energy Properties
Formation Energy/atom
1.79022
eV/atom
Energy/atom
-3.98451
eV/atom
Energy above Hull
2.5132
eV/atom
Uncorrected Energy
-3.7148
eV/atom
Volume/atom
19.88
ų
c/a Ratio
1.3036
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.9116
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.020920
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
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
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-937728
Reference Citation
The crystal structure and related material properties of Cr2CoSe4 were obtained from the Materials Project database (MP-ID: mp-937728, 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 4.94334000
_cell_length_b 5.10000232
_cell_length_c 6.44424862
_cell_angle_alpha 110.88976799
_cell_angle_beta 106.77862390
_cell_angle_gamma 98.91121998
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CoSe4
_chemical_formula_sum 'Cr2 Co1 Se4'
_cell_volume 139.15680289
_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 0.15182800 0.88802300 0.23573000 1.0
Cr Cr1 1 0.84817200 0.11197700 0.76427000 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.56171300 0.87110100 0.30735300 1.0
Se Se4 1 0.69406700 0.52437000 0.80341000 1.0
Se Se5 1 0.30593300 0.47563000 0.19659000 1.0
Se Se6 1 0.43828700 0.12889900 0.69264700 1.0
