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KTi5Se8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-976257 · Space group: C2/m (#12)

Basic Information

Formula
KTi5Se8
MP-ID
mp-976257
Elements
3
Sites
14
Density
4.9131
g/cm³
Volume
307.60
ų
Cell a
3.6591
Å
Cell b
9.1288
Å
Cell c
9.6774
Å
α Angle
104.03
°
β Angle
100.90
°
γ Angle
90.00
°
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
9.60 9.2088 15.5 (0,0,1)
10.00 8.8463 25.4 (0,1,0)
12.04 7.3502 19.5 (0,1,-1)
15.51 5.7137 1.6 (0,1,1)
19.41 4.5727 1.7 (0,1,-2)
20.01 4.4375 1.9 (0,2,-1)
20.08 4.4231 1.4 (0,2,0)
23.89 3.7250 3.3 (0,1,2)
26.35 3.3829 5.2 (1,-1,0)
28.32 3.1509 1.2 (0,1,-3)
28.92 3.0874 2.6 (1,-1,1)
29.09 3.0696 2.6 (0,0,3)
30.31 2.9488 26.7 (0,3,0)
31.09 2.8762 48.8 (0,2,-3)
31.31 2.8568 3.1 (0,2,2)
31.33 2.8550 5.4 (1,2,-1)
31.38 2.8503 100.0 (1,1,1)
32.80 2.7303 57.1 (1,-2,1)
32.89 2.7236 1.9 (1,2,0)
33.17 2.7008 25.1 (0,1,3)
36.68 2.4501 14.0 (0,3,-3)
36.98 2.4311 2.0 (1,-2,2)
37.13 2.4217 26.9 (1,2,1)
37.78 2.3815 2.1 (1,1,2)
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Energy Properties

Formation Energy/atom
-1.47931
eV/atom
Energy/atom
-6.37760
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6306
eV/atom
Volume/atom
21.97
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
0.3489
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.001130
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
21.052%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5861
smaller = more stable mixing
VEC
3.786
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-976257
Reference Citation

The crystal structure and related material properties of KTi5Se8 were obtained from the Materials Project database (MP-ID: mp-976257, 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_KTi5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65912711
_cell_length_b   9.12881157
_cell_length_c   9.67739706
_cell_angle_alpha   104.02906137
_cell_angle_beta   100.89765326
_cell_angle_gamma   90.00000004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi5Se8
_chemical_formula_sum   'K1 Ti5 Se8'
_cell_volume   307.60471230
_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  0.49999491  0.49998485  -0.00000817  1.0
  Ti  Ti1  1  -0.00002634  0.00000689  -0.00005168  1.0
  Ti  Ti2  1  0.65250309  0.99041085  0.30500918  1.0
  Ti  Ti3  1  0.70928177  0.35091464  0.41856654  1.0
  Ti  Ti4  1  0.29073917  0.64914950  0.58147834  1.0
  Ti  Ti5  1  0.34750245  0.00955983  0.69500591  1.0
  Se  Se6  1  0.57361577  0.17178530  0.14723554  1.0
  Se  Se7  1  0.08598160  0.81649628  0.17196119  1.0
  Se  Se8  1  0.16178605  0.49700787  0.32357210  1.0
  Se  Se9  1  0.23941421  0.15810654  0.47882742  1.0
  Se  Se10  1  0.76060447  0.84190822  0.52121194  1.0
  Se  Se11  1  0.83821419  0.50298667  0.67642939  1.0
  Se  Se12  1  0.91399790  0.18350064  0.82799879  1.0
  Se  Se13  1  0.42638276  0.82818393  0.85276351  1.0
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