KTi5Se8

High-Entropy Materials HEA Traditional Materials TRA

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

Materials Project API

Basic Information

Formula

KTi5Se8

MP-ID

mp-976257

Elements

Sites

Density

4.9131

g/cm³

Volume

307.60

Å³

Cell a

3.6591

Cell b

9.1288

Cell c

9.6774

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

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
9.60	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

Å³

c/a Ratio

2.6447

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3489

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.001130

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

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

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)

aaadnhkh aaadtekx aaaemutx aaaetoti aaafcfmg

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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