V(FeSe2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078113 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

V(FeSe2)2

MP-ID

mp-1078113

Elements

Sites

Density

6.3812

g/cm³

Volume

124.51

Å³

Cell a

6.6901

Cell b

6.6901

Cell c

6.3202

α Angle

62.38

β Angle

62.38

γ Angle

30.12

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.64	5.6673	14.9	(1,1,0)
16.13	5.4957	11.2	(1,1,1)
26.83	3.3233	8.4	(1,0,0)
31.57	2.8337	9.4	(2,2,0)
32.29	2.7722	32.2	(0,0,2)
32.59	2.7478	55.5	(2,2,2)
33.33	2.6885	100.0	(1,0,-1)
33.47	2.6773	37.9	(2,1,1)
35.08	2.5581	9.6	(2,1,0)
39.28	2.2935	1.1	(1,0,2)
39.41	2.2865	11.1	(2,1,2)
42.50	2.1268	11.8	(3,3,1)
42.64	2.1206	15.7	(1,1,-2)
43.10	2.0989	15.4	(3,3,2)
43.51	2.0798	48.4	(2,1,-1)
43.74	2.0695	46.4	(3,2,1)
43.79	2.0673	6.3	(2,2,3)
45.46	1.9951	9.0	(1,0,-2)
45.79	1.9815	4.3	(3,2,2)
49.31	1.8481	5.5	(0,0,3)
50.67	1.8016	51.0	(2,1,3)
52.66	1.7381	29.5	(1,-1,0)
53.21	1.7214	1.3	(1,0,3)
56.31	1.6339	1.8	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.64187

eV/atom

Energy/atom

-6.35724

eV/atom

Energy above Hull

0.0796

eV/atom

Uncorrected Energy

-6.0875

eV/atom

Volume/atom

17.79

Å³

c/a Ratio

0.9447

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.2266

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadmugp aaadssif aaaecbwf aaaeuurh aaafcsel

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078113

Reference Citation

The crystal structure and related material properties of V(FeSe2)2 were obtained from the Materials Project database (MP-ID: mp-1078113, 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…

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Raw CIF Data

# generated using pymatgen
data_V(FeSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69013494
_cell_length_b   6.69013494
_cell_length_c   6.32022183
_cell_angle_alpha   62.38209731
_cell_angle_beta   62.38209731
_cell_angle_gamma   30.11553796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V(FeSe2)2
_chemical_formula_sum   'V1 Fe2 Se4'
_cell_volume   124.50958891
_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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.25006500  0.25006500  0.69612100  1.0
  Fe  Fe2  1  0.74993500  0.74993500  0.30387900  1.0
  Se  Se3  1  0.36108000  0.36108000  0.98061000  1.0
  Se  Se4  1  0.63892000  0.63892000  0.01939000  1.0
  Se  Se5  1  0.11155200  0.11155200  0.54363500  1.0
  Se  Se6  1  0.88844800  0.88844800  0.45636500  1.0

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