Basic Information
Formula
Co(NiSe2)2
MP-ID
mp-1025318
Elements
3
Sites
7
Density
7.0560
g/cm³
Volume
115.82
ų
Cell a
6.1890
Å
Cell b
6.1890
Å
Cell c
6.1650
Å
α Angle
62.29
°
β Angle
62.29
°
γ Angle
34.15
°
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 |
|---|---|---|---|
| 16.46 | 5.3862 | 3.6 | (0,0,1) |
| 17.04 | 5.2023 | 9.9 | (1,1,1) |
| 17.16 | 5.1688 | 8.7 | (1,1,0) |
| 25.99 | 3.4290 | 7.2 | (1,0,0) |
| 28.99 | 3.0801 | 2.2 | (1,1,2) |
| 29.19 | 3.0592 | 1.9 | (1,1,-1) |
| 30.21 | 2.9580 | 4.2 | (2,2,1) |
| 33.16 | 2.7018 | 100.0 | (1,0,-1) |
| 33.27 | 2.6931 | 24.6 | (0,0,2) |
| 33.77 | 2.6542 | 33.2 | (2,1,1) |
| 34.48 | 2.6012 | 54.0 | (2,2,2) |
| 34.71 | 2.5844 | 6.3 | (2,2,0) |
| 35.91 | 2.5007 | 13.9 | (2,1,0) |
| 39.59 | 2.2766 | 4.8 | (2,1,2) |
| 44.88 | 2.0194 | 17.3 | (1,1,-2) |
| 45.04 | 2.0129 | 42.8 | (2,1,-1) |
| 45.37 | 1.9990 | 2.1 | (2,2,3) |
| 45.98 | 1.9736 | 49.6 | (3,2,1) |
| 46.09 | 1.9692 | 9.1 | (1,0,-2) |
| 46.77 | 1.9424 | 16.4 | (3,3,2) |
| 46.90 | 1.9371 | 1.9 | (3,3,1) |
| 50.20 | 1.8174 | 36.2 | (1,-1,0) |
| 50.86 | 1.7954 | 5.4 | (0,0,3) |
| 51.09 | 1.7878 | 63.4 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.34055
eV/atom
Energy/atom
-13.83254
eV/atom
Energy above Hull
0.0306
eV/atom
Uncorrected Energy
-4.9350
eV/atom
Volume/atom
16.55
ų
c/a Ratio
0.9961
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0294
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000250
μB/ų
Elastic Properties
KVRH
95.313
GPa
GVRH
34.882
GPa
Young's Modulus E
93.268
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.732
Vickers Hardness Est.
1.928
GPa
Ductility
Brittle
Anisotropy
0.955
Lame λ
72.058
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
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9550
Homogeneous Poisson ν
0.3370
Debye Temperature
410.4
K
Sound Velocity
2,495.4
m/s
Homogeneity
0.3370
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025318
Reference Citation
The crystal structure and related material properties of Co(NiSe2)2 were obtained from the Materials Project database (MP-ID: mp-1025318, 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_Co(NiSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18899426
_cell_length_b 6.18899426
_cell_length_c 6.16496885
_cell_angle_alpha 62.28592519
_cell_angle_beta 62.28592519
_cell_angle_gamma 34.15283503
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(NiSe2)2
_chemical_formula_sum 'Co1 Ni2 Se4'
_cell_volume 115.82326719
_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 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.73592600 0.73592600 0.28964300 1.0
Ni Ni2 1 0.26407400 0.26407400 0.71035700 1.0
Se Se3 1 0.88578400 0.88578400 0.45107500 1.0
Se Se4 1 0.11421600 0.11421600 0.54892500 1.0
Se Se5 1 0.63274000 0.63274000 0.02055700 1.0
Se Se6 1 0.36726000 0.36726000 0.97944300 1.0
