Basic Information
Formula
Cr2NiSe4
MP-ID
mp-1025151
Elements
3
Sites
7
Density
6.2271
g/cm³
Volume
127.60
ų
Cell a
6.5865
Å
Cell b
6.5865
Å
Cell c
6.2938
Å
α Angle
63.67
°
β Angle
63.67
°
γ Angle
31.78
°
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 |
|---|---|---|---|
| 15.77 | 5.6209 | 5.3 | (1,1,0) |
| 15.87 | 5.5846 | 7.7 | (0,0,1) |
| 16.42 | 5.3970 | 13.1 | (1,1,1) |
| 25.94 | 3.4346 | 9.1 | (1,0,0) |
| 27.21 | 3.2774 | 1.6 | (1,1,-1) |
| 28.21 | 3.1638 | 4.8 | (2,2,1) |
| 31.84 | 2.8105 | 11.0 | (2,2,0) |
| 32.05 | 2.7923 | 31.8 | (0,0,2) |
| 32.47 | 2.7573 | 100.0 | (1,0,-1) |
| 33.04 | 2.7110 | 50.8 | (2,1,1) |
| 33.20 | 2.6985 | 52.1 | (2,2,2) |
| 34.51 | 2.5987 | 12.5 | (2,1,0) |
| 39.08 | 2.3052 | 4.5 | (2,1,2) |
| 42.26 | 2.1385 | 22.7 | (1,1,-2) |
| 42.82 | 2.1119 | 48.8 | (2,1,-1) |
| 43.28 | 2.0907 | 2.9 | (3,3,1) |
| 43.72 | 2.0704 | 51.4 | (3,2,1) |
| 44.07 | 2.0549 | 20.9 | (3,3,2) |
| 44.27 | 2.0460 | 1.7 | (2,2,3) |
| 44.61 | 2.0311 | 7.2 | (1,0,-2) |
| 48.93 | 1.8615 | 4.9 | (0,0,3) |
| 50.35 | 1.8124 | 66.6 | (2,1,3) |
| 50.61 | 1.8035 | 34.2 | (1,-1,0) |
| 53.58 | 1.7105 | 1.1 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.69799
eV/atom
Energy/atom
-6.27941
eV/atom
Energy above Hull
0.0312
eV/atom
Uncorrected Energy
-6.0097
eV/atom
Volume/atom
18.23
ų
c/a Ratio
0.9556
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.4778
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.035090
μB/ų
Elastic Properties
KVRH
63.633
GPa
GVRH
36.520
GPa
Young's Modulus E
91.966
GPa
Poisson Ratio ν
0.259
Pugh Ratio K/G
1.742
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.723
Lame λ
39.286
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
8.0093
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.920%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4066
smaller = more stable mixing
VEC
5.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.143
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-1025151
Reference Citation
The crystal structure and related material properties of Cr2NiSe4 were obtained from the Materials Project database (MP-ID: mp-1025151, 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_Cr2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58649620
_cell_length_b 6.58649620
_cell_length_c 6.29379294
_cell_angle_alpha 63.66973875
_cell_angle_beta 63.66973875
_cell_angle_gamma 31.78326067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2NiSe4
_chemical_formula_sum 'Cr2 Ni1 Se4'
_cell_volume 127.60482550
_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 0.74003700 0.74003700 0.28097800 1.0
Cr Cr1 1 0.25996300 0.25996300 0.71902200 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.88362800 0.88362800 0.44834500 1.0
Se Se4 1 0.11637200 0.11637200 0.55165500 1.0
Se Se5 1 0.63213000 0.63213000 0.02520900 1.0
Se Se6 1 0.36787000 0.36787000 0.97479100 1.0
