Navigation

HEAS Data Platform · Materials Science Database

KV5Se8

High-Entropy Materials HEA Traditional Materials TRA

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

Basic Information

Formula
KV5Se8
MP-ID
mp-973666
Elements
3
Sites
14
Density
5.1478
g/cm³
Volume
298.54
ų
Cell a
9.4807
Å
Cell b
9.4807
Å
Cell c
8.9632
Å
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
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
Get direct link

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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
10.0000
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.033500
μB/ų

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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.575
Family
Se-rich Multi-Component
Matrix Element
Se · 0.571

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
Get direct link