V3(RhSe4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202019 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

V3(RhSe4)2

MP-ID

mp-3202019

Elements

Sites

Density

6.4383

g/cm³

Volume

255.42

Å³

Cell a

6.8493

Cell b

6.8493

Cell c

8.3112

α Angle

54.58

β Angle

54.58

γ Angle

63.59

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
14.57	6.0792	19.7	(0,0,1)
15.22	5.8197	18.9	(1,1,1)
16.10	5.5060	9.0	(1,0,0)
16.27	5.4471	20.1	(1,0,1)
20.86	4.2581	1.2	(1,1,0)
21.40	4.1516	1.1	(1,1,2)
24.67	3.6086	6.8	(1,-1,0)
26.19	3.4023	3.7	(1,0,-1)
26.19	3.4023	3.7	(0,1,-1)
26.52	3.3608	3.1	(0,1,2)
26.52	3.3608	3.1	(1,0,2)
27.27	3.2709	4.0	(2,1,2)
27.27	3.2709	4.0	(1,2,2)
30.73	2.9098	7.2	(2,2,2)
32.52	2.7530	18.3	(2,0,0)
32.52	2.7530	18.3	(0,2,0)
32.89	2.7236	100.0	(2,0,2)
32.90	2.7227	40.7	(1,1,-1)
33.61	2.6666	16.8	(1,1,3)
33.93	2.6418	9.2	(2,1,0)
33.93	2.6418	9.2	(1,2,0)
34.51	2.5991	2.2	(2,2,3)
34.71	2.5842	6.7	(2,1,3)
38.73	2.3248	1.5	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.77647

eV/atom

Energy/atom

-16.54829

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5483

eV/atom

Volume/atom

19.65

Å³

c/a Ratio

1.2134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9985

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9251

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6915

J/mol·K

Ω Parameter

1.9675

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.558%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3770

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.503

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.588

Family

Se-rich Multi-Component

Matrix Element

Se · 0.615

Related Tasks

Related computation task IDs (1)

aaahaesp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202019

Reference Citation

The crystal structure and related material properties of V3(RhSe4)2 were obtained from the Materials Project database (MP-ID: mp-3202019, 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_V3(RhSe4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84925261
_cell_length_b   6.84925057
_cell_length_c   8.31115366
_cell_angle_alpha   54.57875022
_cell_angle_beta   54.57876428
_cell_angle_gamma   63.58709496
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3(RhSe4)2
_chemical_formula_sum   'V3 Rh2 Se8'
_cell_volume   255.41622880
_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  0.28575098  0.28575098  0.95125367  1.0
  V  V1  1  0.71461656  0.29081340  0.49617664  1.0
  V  V2  1  0.29081340  0.71461656  0.49617664  1.0
  Rh  Rh3  1  0.00531873  0.00531873  0.00629106  1.0
  Rh  Rh4  1  0.71100616  0.71100616  0.03955149  1.0
  Se  Se5  1  0.55270611  0.03254626  0.16374092  1.0
  Se  Se6  1  0.45909148  0.95718240  0.83128459  1.0
  Se  Se7  1  0.95718240  0.45909148  0.83128459  1.0
  Se  Se8  1  0.03254626  0.55270611  0.16374092  1.0
  Se  Se9  1  0.99341113  0.99341113  0.31684021  1.0
  Se  Se10  1  0.00430849  0.00430849  0.69310459  1.0
  Se  Se11  1  0.42439338  0.42439338  0.35730682  1.0
  Se  Se12  1  0.56885492  0.56885492  0.65324684  1.0

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