Basic Information
Formula
V(FeSe2)2
MP-ID
mp-936895
Elements
3
Sites
7
Density
6.5363
g/cm³
Volume
121.56
ų
Cell a
5.7848
Å
Cell b
4.9534
Å
Cell c
4.8674
Å
α Angle
106.79
°
β Angle
111.30
°
γ Angle
94.85
°
Space Group
P1
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 |
|---|---|---|---|
| 16.84 | 5.2663 | 27.1 | (1,0,0) |
| 19.15 | 4.6338 | 18.0 | (0,1,0) |
| 20.83 | 4.2653 | 13.3 | (1,0,-1) |
| 20.86 | 4.2574 | 24.4 | (0,0,1) |
| 22.71 | 3.9160 | 16.3 | (1,-1,0) |
| 22.99 | 3.8681 | 100.0 | (0,1,-1) |
| 25.83 | 3.4493 | 98.2 | (1,1,-1) |
| 30.85 | 2.8985 | 28.6 | (1,-1,-1) |
| 31.21 | 2.8661 | 1.3 | (1,-1,1) |
| 31.88 | 2.8074 | 3.0 | (2,0,-1) |
| 31.95 | 2.8007 | 42.8 | (1,0,1) |
| 33.12 | 2.7052 | 3.4 | (0,1,1) |
| 34.05 | 2.6332 | 45.6 | (2,0,0) |
| 35.45 | 2.5321 | 71.3 | (2,-1,0) |
| 37.25 | 2.4137 | 2.4 | (0,2,-1) |
| 37.45 | 2.4016 | 7.0 | (2,1,-1) |
| 38.01 | 2.3676 | 15.0 | (1,1,-2) |
| 38.64 | 2.3299 | 10.8 | (1,0,-2) |
| 38.87 | 2.3169 | 88.5 | (0,2,0) |
| 39.00 | 2.3093 | 4.3 | (1,-2,0) |
| 40.06 | 2.2505 | 13.7 | (0,1,-2) |
| 40.99 | 2.2018 | 1.3 | (1,2,-1) |
| 41.29 | 2.1867 | 20.4 | (1,-2,1) |
| 42.38 | 2.1327 | 2.3 | (2,0,-2) |
Energy Properties
Formation Energy/atom
3.78503
eV/atom
Energy/atom
-1.93034
eV/atom
Energy above Hull
4.5065
eV/atom
Uncorrected Energy
-1.6606
eV/atom
Volume/atom
17.37
ų
c/a Ratio
0.8414
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7917
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.014740
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
7.7282
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.957%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3942
smaller = more stable mixing
VEC
5.286
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
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-936895
Reference Citation
The crystal structure and related material properties of V(FeSe2)2 were obtained from the Materials Project database (MP-ID: mp-936895, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_V(FeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78477500
_cell_length_b 4.95334921
_cell_length_c 4.86735090
_cell_angle_alpha 106.79282309
_cell_angle_beta 111.30498815
_cell_angle_gamma 94.85144094
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(FeSe2)2
_chemical_formula_sum 'V1 Fe2 Se4'
_cell_volume 121.55530049
_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 0.49569200 0.67789300 0.63323800 1.0
Fe Fe1 1 0.35703500 0.27651600 0.43091300 1.0
Fe Fe2 1 0.91618700 0.21886500 0.24804100 1.0
Se Se3 1 0.79917400 0.20977100 0.61260800 1.0
Se Se4 1 0.39219000 0.19567200 0.12508600 1.0
Se Se5 1 0.49013900 0.76079700 0.95201100 1.0
Se Se6 1 0.04958200 0.66048600 0.49810300 1.0
