Basic Information
Formula
V2CrSe4
MP-ID
mp-1025232
Elements
3
Sites
7
Density
6.1221
g/cm³
Volume
127.41
ų
Cell a
6.8383
Å
Cell b
6.8383
Å
Cell c
6.2597
Å
α Angle
64.89
°
β Angle
64.89
°
γ Angle
28.96
°
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 |
|---|---|---|---|
| 14.89 | 5.9510 | 8.5 | (1,1,0) |
| 15.75 | 5.6263 | 1.5 | (0,0,1) |
| 16.26 | 5.4519 | 9.3 | (1,1,1) |
| 27.07 | 3.2938 | 2.0 | (2,2,1) |
| 27.13 | 3.2871 | 10.4 | (1,0,0) |
| 30.03 | 2.9755 | 13.4 | (2,2,0) |
| 31.81 | 2.8131 | 44.0 | (0,0,2) |
| 32.86 | 2.7260 | 52.6 | (2,2,2) |
| 33.19 | 2.6995 | 100.0 | (1,0,-1) |
| 33.70 | 2.6600 | 50.1 | (2,1,1) |
| 34.63 | 2.5905 | 16.8 | (2,1,0) |
| 40.00 | 2.2540 | 11.6 | (2,1,2) |
| 41.06 | 2.1981 | 18.3 | (1,1,-2) |
| 41.08 | 2.1970 | 16.4 | (3,3,1) |
| 42.38 | 2.1326 | 47.8 | (2,1,-1) |
| 42.74 | 2.1158 | 16.6 | (3,3,2) |
| 43.21 | 2.0938 | 49.4 | (3,2,1) |
| 44.39 | 2.0406 | 6.8 | (2,2,3) |
| 44.87 | 2.0199 | 11.0 | (1,0,-2) |
| 46.05 | 1.9710 | 4.9 | (3,2,2) |
| 46.48 | 1.9538 | 2.0 | (3,2,0) |
| 48.54 | 1.8754 | 6.8 | (0,0,3) |
| 51.32 | 1.7803 | 51.9 | (2,1,3) |
| 53.59 | 1.7101 | 29.5 | (1,-1,0) |
Energy Properties
Formation Energy/atom
-0.91532
eV/atom
Energy/atom
-6.88739
eV/atom
Energy above Hull
0.0079
eV/atom
Uncorrected Energy
-6.6177
eV/atom
Volume/atom
18.20
ų
c/a Ratio
0.9154
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9857
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.031280
μB/ų
Elastic Properties
KVRH
76.515
GPa
GVRH
49.825
GPa
Young's Modulus E
122.816
GPa
Poisson Ratio ν
0.232
Pugh Ratio K/G
1.536
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.203
Lame λ
43.298
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
29.6245
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.044%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4504
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.327
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025232
Reference Citation
The crystal structure and related material properties of V2CrSe4 were obtained from the Materials Project database (MP-ID: mp-1025232, 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_V2CrSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83826071
_cell_length_b 6.83826071
_cell_length_c 6.25971608
_cell_angle_alpha 64.88621511
_cell_angle_beta 64.88621511
_cell_angle_gamma 28.96396909
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CrSe4
_chemical_formula_sum 'V2 Cr1 Se4'
_cell_volume 127.40615974
_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
V V0 1 0.74555300 0.74555300 0.31371700 1.0
V V1 1 0.25444700 0.25444700 0.68628300 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.89195200 0.89195200 0.45127400 1.0
Se Se4 1 0.10804800 0.10804800 0.54872600 1.0
Se Se5 1 0.64063500 0.64063500 0.02125400 1.0
Se Se6 1 0.35936500 0.35936500 0.97874600 1.0
