Basic Information
Formula
Co2NiSe4
MP-ID
mp-1025190
Elements
3
Sites
7
Density
7.0662
g/cm³
Volume
115.71
ų
Cell a
3.5439
Å
Cell b
6.1183
Å
Cell c
6.3646
Å
α Angle
117.93
°
β Angle
106.17
°
γ Angle
90.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 16.60 | 5.3414 | 7.0 | (0,1,0) |
| 16.61 | 5.3367 | 24.1 | (0,0,1) |
| 16.81 | 5.2745 | 14.0 | (0,1,-1) |
| 26.50 | 3.3633 | 7.7 | (1,0,0) |
| 28.84 | 3.0952 | 3.8 | (0,1,1) |
| 29.12 | 3.0665 | 1.2 | (1,-1,0) |
| 29.22 | 3.0562 | 5.0 | (0,1,-2) |
| 33.56 | 2.6707 | 29.0 | (0,2,0) |
| 33.59 | 2.6684 | 7.9 | (0,0,2) |
| 33.60 | 2.6673 | 100.0 | (1,1,0) |
| 33.82 | 2.6505 | 52.8 | (1,-1,1) |
| 33.99 | 2.6372 | 51.0 | (0,2,-2) |
| 35.76 | 2.5108 | 8.9 | (1,0,1) |
| 39.93 | 2.2578 | 4.1 | (1,-2,1) |
| 44.74 | 2.0255 | 16.8 | (0,2,1) |
| 44.86 | 2.0203 | 34.3 | (1,1,1) |
| 44.86 | 2.0203 | 34.3 | (1,-1,-2) |
| 45.21 | 2.0057 | 37.3 | (1,-1,2) |
| 45.40 | 1.9976 | 1.5 | (0,3,-2) |
| 45.43 | 1.9964 | 33.3 | (0,2,-3) |
| 46.56 | 1.9506 | 3.2 | (1,2,0) |
| 46.56 | 1.9506 | 3.2 | (1,-2,-1) |
| 51.31 | 1.7805 | 3.2 | (0,3,0) |
| 51.58 | 1.7720 | 37.5 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-0.31174
eV/atom
Energy/atom
-13.98266
eV/atom
Energy above Hull
0.0563
eV/atom
Uncorrected Energy
-13.9827
eV/atom
Volume/atom
16.53
ų
c/a Ratio
1.7959
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8853
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.007650
μB/ų
Elastic Properties
KVRH
100.763
GPa
GVRH
41.320
GPa
Young's Modulus E
109.053
GPa
Poisson Ratio ν
0.320
Pugh Ratio K/G
2.439
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.326
Lame λ
73.216
GPa
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.023%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3267
smaller = more stable mixing
VEC
6.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025190
Reference Citation
The crystal structure and related material properties of Co2NiSe4 were obtained from the Materials Project database (MP-ID: mp-1025190, 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_Co2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54389056
_cell_length_b 6.11827231
_cell_length_c 6.36454836
_cell_angle_alpha 117.93048144
_cell_angle_beta 106.16524531
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2NiSe4
_chemical_formula_sum 'Co2 Ni1 Se4'
_cell_volume 115.71301688
_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
Co Co0 1 0.25969854 0.27530224 0.51939609 1.0
Co Co1 1 0.74031141 0.72478006 0.48062282 1.0
Ni Ni2 1 -0.00016644 -0.00031641 -0.00033287 1.0
Se Se3 1 0.12901392 0.46018075 0.25802784 1.0
Se Se4 1 0.87104280 0.53987188 0.74208359 1.0
Se Se5 1 0.36352818 0.02524217 0.72705637 1.0
Se Se6 1 0.63657258 0.97493831 0.27314417 1.0
