KV5Se8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973666 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

KV5Se8

MP-ID

mp-973666

Elements

Sites

Density

5.1478

g/cm³

Volume

298.54

Å³

Cell a

9.4807

Cell b

9.4807

Cell c

8.9632

α Angle

75.79

β Angle

75.79

γ Angle

22.50

Space Group

C2/m

Point Group

2/m

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
9.82	9.0026	15.5	(1,1,0)
10.19	8.6780	28.5	(0,0,1)
12.27	7.2149	21.6	(1,1,1)
15.86	5.5881	2.3	(1,1,-1)
19.82	4.4802	2.7	(2,2,1)
20.38	4.3585	2.5	(1,1,2)
20.47	4.3390	1.8	(0,0,2)
24.45	3.6407	3.2	(2,2,-1)
26.17	3.4057	5.1	(1,0,1)
28.86	3.0936	1.7	(2,1,1)
29.77	3.0009	2.9	(3,3,0)
30.91	2.8927	24.4	(0,0,3)
31.35	2.8531	4.9	(1,0,2)
31.47	2.8432	100.0	(2,1,-1)
31.73	2.8203	47.9	(3,3,2)
32.03	2.7940	4.3	(2,2,-2)
32.87	2.7245	59.5	(2,1,2)
32.99	2.7150	2.4	(1,0,-2)
33.97	2.6394	23.2	(3,3,-1)
34.87	2.5728	1.2	(1,1,-3)
37.21	2.4164	2.8	(3,2,2)
37.39	2.4050	13.9	(3,3,3)
37.42	2.4032	28.5	(2,1,-2)
38.12	2.3605	6.8	(3,2,-1)

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Energy Properties

Formation Energy/atom

-1.04884

eV/atom

Energy/atom

-6.37157

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7004

eV/atom

Volume/atom

21.32

Å³

c/a Ratio

0.9454

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033500

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

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5582

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadnide aaadrkwp aaaetonx aaafiotp aaagamtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973666

Reference Citation

The crystal structure and related material properties of KV5Se8 were obtained from the Materials Project database (MP-ID: mp-973666, 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_KV5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48066580
_cell_length_b   9.48066580
_cell_length_c   8.96323916
_cell_angle_alpha   75.79152364
_cell_angle_beta   75.79152364
_cell_angle_gamma   22.50324564
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KV5Se8
_chemical_formula_sum   'K1 V5 Se8'
_cell_volume   298.53627999
_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  0.50000000  0.50000000  -0.00000000  1.0
  V  V1  1  -0.00000000  -0.00000000  0.50000000  1.0
  V  V2  1  0.34926822  0.34926822  0.48017431  1.0
  V  V3  1  0.28724024  0.28724024  0.85044389  1.0
  V  V4  1  0.71275976  0.71275976  0.14955611  1.0
  V  V5  1  0.65073178  0.65073178  0.51982569  1.0
  Se  Se6  1  0.42629413  0.42629413  0.66720629  1.0
  Se  Se7  1  0.91513392  0.91513392  0.31527995  1.0
  Se  Se8  1  0.83846001  0.83846001  -0.01159336  1.0
  Se  Se9  1  0.76099037  0.76099037  0.65750451  1.0
  Se  Se10  1  0.23900963  0.23900963  0.34249549  1.0
  Se  Se11  1  0.16153999  0.16153999  0.01159336  1.0
  Se  Se12  1  0.08486608  0.08486608  0.68472005  1.0
  Se  Se13  1  0.57370587  0.57370587  0.33279371  1.0

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