K3(VSe)8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296772 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

K3(VSe)8

MP-ID

mp-3296772

Elements

Sites

Density

4.6954

g/cm³

Volume

409.00

Å³

Cell a

7.2835

Cell b

8.1992

Cell c

8.0814

α Angle

72.65

β Angle

63.20

γ Angle

77.18

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
11.37	7.7848	100.0	(0,1,0)
25.11	3.5463	7.9	(2,0,1)
25.12	3.5458	7.9	(2,1,1)
25.34	3.5153	7.9	(0,1,2)
25.36	3.5119	8.2	(0,0,2)
29.97	2.9816	28.2	(2,-1,1)
29.98	2.9806	28.2	(2,2,1)
30.14	2.9648	27.6	(0,2,2)
30.21	2.9586	27.2	(0,1,-2)
35.01	2.5630	5.0	(2,1,3)
35.02	2.5622	5.0	(2,0,-1)
36.91	2.4354	5.7	(2,2,3)
36.91	2.4351	5.7	(2,-1,-1)
36.94	2.4335	5.9	(2,0,3)
36.95	2.4325	5.9	(2,1,-1)
38.01	2.3671	3.8	(2,-2,1)
38.03	2.3663	3.8	(2,3,1)
38.14	2.3596	3.5	(0,3,2)
38.23	2.3544	3.6	(0,2,-2)
42.19	2.1420	18.6	(2,-2,-1)
42.19	2.1419	18.6	(2,3,3)
42.25	2.1393	18.6	(2,-1,3)
42.26	2.1384	18.6	(2,2,-1)
46.67	1.9462	17.7	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.91307

eV/atom

Energy/atom

-13.82169

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8217

eV/atom

Volume/atom

21.53

Å³

c/a Ratio

1.1096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.421

Element Family

3d-TM

Solute Fraction

0.579

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0199

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4792

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6266

smaller = more stable mixing

VEC

3.947

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9283

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.572

Family

V-rich Multi-Component

Matrix Element

V · 0.421

Related Tasks

Related computation task IDs (1)

aaahfowy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296772

Reference Citation

The crystal structure and related material properties of K3(VSe)8 were obtained from the Materials Project database (MP-ID: mp-3296772, 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_K3(VSe)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28351845
_cell_length_b   8.19920935
_cell_length_c   8.08140583
_cell_angle_alpha   72.64807072
_cell_angle_beta   63.19876952
_cell_angle_gamma   77.18430666
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3(VSe)8
_chemical_formula_sum   'K3 V8 Se8'
_cell_volume   408.99964144
_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
  K  K0  1  0.76429541  0.99982345  0.47135544  1.0
  K  K1  1  0.50000000  0.00000000  0.00000000  1.0
  K  K2  1  0.23570459  0.00017655  0.52864456  1.0
  V  V3  1  0.06259113  0.49900663  0.62534321  1.0
  V  V4  1  0.56288138  0.50044661  0.62408968  1.0
  V  V5  1  0.81176336  0.49889170  0.12518349  1.0
  V  V6  1  0.31295429  0.50050709  0.12573149  1.0
  V  V7  1  0.93740887  0.50099337  0.37465679  1.0
  V  V8  1  0.43711862  0.49955339  0.37591032  1.0
  V  V9  1  0.68704571  0.49949291  0.87426851  1.0
  V  V10  1  0.18823664  0.50110830  0.87481651  1.0
  Se  Se11  1  0.16060821  0.72259923  0.31911986  1.0
  Se  Se12  1  0.66000359  0.72244039  0.31698163  1.0
  Se  Se13  1  0.90853769  0.72158243  0.82000008  1.0
  Se  Se14  1  0.41045451  0.72302781  0.81974891  1.0
  Se  Se15  1  0.83939179  0.27740077  0.68088014  1.0
  Se  Se16  1  0.33999641  0.27755961  0.68301837  1.0
  Se  Se17  1  0.58954549  0.27697219  0.18025109  1.0
  Se  Se18  1  0.09146231  0.27841757  0.17999992  1.0

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