Basic Information
Formula
V2FeSe4
MP-ID
mp-1025182
Elements
3
Sites
7
Density
6.4006
g/cm³
Volume
122.86
ų
Cell a
6.8185
Å
Cell b
6.8185
Å
Cell c
6.1859
Å
α Angle
64.45
°
β Angle
64.45
°
γ Angle
28.49
°
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 |
|---|---|---|---|
| 14.97 | 5.9186 | 4.6 | (1,1,0) |
| 16.00 | 5.5398 | 2.5 | (0,0,1) |
| 16.34 | 5.4240 | 11.6 | (1,1,1) |
| 27.12 | 3.2882 | 2.5 | (2,2,1) |
| 27.63 | 3.2285 | 12.0 | (1,0,0) |
| 30.20 | 2.9593 | 12.1 | (2,2,0) |
| 32.32 | 2.7699 | 42.2 | (0,0,2) |
| 33.03 | 2.7120 | 51.1 | (2,2,2) |
| 33.79 | 2.6529 | 100.0 | (1,0,-1) |
| 34.13 | 2.6270 | 52.6 | (2,1,1) |
| 35.11 | 2.5563 | 20.4 | (2,1,0) |
| 40.24 | 2.2409 | 1.0 | (1,0,2) |
| 40.54 | 2.2253 | 12.3 | (2,1,2) |
| 41.18 | 2.1922 | 18.8 | (3,3,1) |
| 41.70 | 2.1659 | 22.4 | (1,1,-2) |
| 42.84 | 2.1109 | 17.7 | (3,3,2) |
| 43.03 | 2.1020 | 42.3 | (2,1,-1) |
| 43.59 | 2.0764 | 53.8 | (3,2,1) |
| 44.83 | 2.0220 | 7.4 | (2,2,3) |
| 45.67 | 1.9865 | 11.3 | (1,0,-2) |
| 46.47 | 1.9542 | 4.6 | (3,2,2) |
| 46.97 | 1.9345 | 1.7 | (3,2,0) |
| 49.35 | 1.8466 | 8.4 | (0,0,3) |
| 52.07 | 1.7564 | 53.5 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.83528
eV/atom
Energy/atom
-6.63835
eV/atom
Energy above Hull
0.0283
eV/atom
Uncorrected Energy
-6.3686
eV/atom
Volume/atom
17.55
ų
c/a Ratio
0.9072
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.6620
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.021670
μB/ų
Elastic Properties
KVRH
64.874
GPa
GVRH
46.863
GPa
Young's Modulus E
113.306
GPa
Poisson Ratio ν
0.209
Pugh Ratio K/G
1.384
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.781
Lame λ
33.632
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
8.0977
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.927%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4268
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.143
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-1025182
Reference Citation
The crystal structure and related material properties of V2FeSe4 were obtained from the Materials Project database (MP-ID: mp-1025182, 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_V2FeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81853896
_cell_length_b 6.81853896
_cell_length_c 6.18588388
_cell_angle_alpha 64.45132228
_cell_angle_beta 64.45132228
_cell_angle_gamma 28.49083069
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2FeSe4
_chemical_formula_sum 'V2 Fe1 Se4'
_cell_volume 122.85966740
_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 0.74500300 0.74500300 0.31539700 1.0
V V1 1 0.25499700 0.25499700 0.68460300 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.89501500 0.89501500 0.44318200 1.0
Se Se4 1 0.10498500 0.10498500 0.55681800 1.0
Se Se5 1 0.63959100 0.63959100 0.02503800 1.0
Se Se6 1 0.36040900 0.36040900 0.97496200 1.0
