K(ThSe3)2

High-Entropy Materials HEA

MP-ID: mp-9522 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

K(ThSe3)2

MP-ID

mp-9522

Elements

Sites

Density

6.2029

g/cm³

Volume

261.53

Å³

Cell a

11.6060

Cell b

11.6060

Cell c

11.6060

α Angle

158.97

β Angle

152.18

γ Angle

35.13

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
7.99	11.0647	100.0	(1,1,-1)
16.02	5.5324	11.8	(2,2,-2)
16.38	5.4116	4.9	(0,1,-1)
16.38	5.4115	4.9	(1,0,0)
19.95	4.4507	28.4	(1,2,-2)
19.95	4.4507	28.4	(2,1,-1)
24.13	3.6882	1.1	(3,3,-3)
24.23	3.6729	12.1	(2,1,-2)
24.23	3.6729	12.1	(1,2,-1)
25.69	3.4678	2.8	(2,3,-3)
25.69	3.4678	2.8	(3,2,-2)
26.42	3.3738	4.4	(0,0,1)
26.42	3.3738	4.4	(1,-1,0)
27.64	3.2271	1.9	(1,1,-2)
27.64	3.2271	1.9	(0,2,-1)
27.64	3.2271	1.9	(2,0,-1)
27.64	3.2271	1.9	(1,1,0)
29.18	3.0599	41.2	(3,2,-3)
29.18	3.0599	41.2	(2,3,-2)
31.05	2.8804	4.5	(2,2,-3)
31.05	2.8804	4.5	(1,3,-2)
31.05	2.8804	4.5	(3,1,-2)
31.05	2.8804	4.5	(2,2,-1)
32.08	2.7905	5.4	(1,-1,1)

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Energy Properties

Formation Energy/atom

-1.79193

eV/atom

Energy/atom

-5.89577

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2345

eV/atom

Volume/atom

29.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Se · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.282%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6774

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadncfz aaadszfi aaaetxdd aaafcfql aaagakjr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9522

Reference Citation

The crystal structure and related material properties of K(ThSe3)2 were obtained from the Materials Project database (MP-ID: mp-9522, 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_K(ThSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.60595405
_cell_length_b   11.60597730
_cell_length_c   11.60599580
_cell_angle_alpha   158.97419119
_cell_angle_beta   152.17541003
_cell_angle_gamma   35.13489485
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(ThSe3)2
_chemical_formula_sum   'K1 Th2 Se6'
_cell_volume   261.53120712
_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  0.00002616  0.00002933  0.00001154  1.0
  Th  Th1  1  0.32304229  0.82304199  0.50001975  1.0
  Th  Th2  1  0.67696329  0.17695494  0.49999383  1.0
  Se  Se3  1  0.22817170  0.22816022  0.00000709  1.0
  Se  Se4  1  0.35742869  0.60259971  0.75481271  1.0
  Se  Se5  1  0.64256738  0.39744161  0.24515983  1.0
  Se  Se6  1  0.15226590  0.39744547  0.75486192  1.0
  Se  Se7  1  0.84777922  0.60260559  0.24515396  1.0
  Se  Se8  1  0.77175638  0.77172114  -0.00002063  1.0

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