CsTh2(Te2Se)2

High-Entropy Materials HEA

MP-ID: mp-3249804 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsTh2(Te2Se)2

MP-ID

mp-3249804

Elements

Sites

Density

6.3513

g/cm³

Volume

330.81

Å³

Cell a

12.7237

Cell b

12.7237

Cell c

6.0202

α Angle

90.00

β Angle

90.00

γ Angle

160.16

Space Group

Amm2

Point Group

mm2

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
7.05	12.5335	72.8	(1,-1,0)
14.13	6.2667	6.7	(2,-2,0)
14.71	6.0202	3.0	(0,0,1)
16.33	5.4266	23.7	(1,-1,1)
20.46	4.3415	26.2	(2,-2,1)
21.27	4.1778	1.3	(3,-3,0)
25.38	3.5092	16.1	(1,0,1)
25.96	3.4323	6.5	(3,-3,1)
27.02	3.3003	100.0	(3,-2,0)
27.33	3.2627	3.1	(2,-1,1)
28.49	3.1334	2.0	(4,-4,0)
29.68	3.0101	1.9	(0,0,2)
30.54	2.9269	10.3	(1,-1,2)
30.90	2.8940	11.1	(3,-2,1)
32.21	2.7794	1.1	(4,-4,1)
32.28	2.7734	9.0	(4,-3,0)
33.01	2.7133	31.7	(2,-2,2)
35.64	2.5190	20.8	(4,-3,1)
35.82	2.5067	9.9	(5,-5,0)
36.38	2.4695	36.5	(1,0,2)
36.80	2.4422	7.7	(3,-3,2)
37.82	2.3788	27.3	(2,-1,2)
38.29	2.3509	3.2	(5,-4,0)
38.92	2.3141	6.4	(5,-5,1)

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Energy Properties

Formation Energy/atom

-1.48045

eV/atom

Energy/atom

-35.07501

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.0750

eV/atom

Volume/atom

36.76

Å³

c/a Ratio

0.4732

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

Te · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5727

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

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxkm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249804

Reference Citation

The crystal structure and related material properties of CsTh2(Te2Se)2 were obtained from the Materials Project database (MP-ID: mp-3249804, 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_CsTh2(Te2Se)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.72373945
_cell_length_b   12.72373926
_cell_length_c   6.02018938
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   160.15824774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTh2(Te2Se)2
_chemical_formula_sum   'Cs1 Th2 Te4 Se2'
_cell_volume   330.81221854
_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
  Cs  Cs0  1  0.49787007  0.50212993  0.00000000  1.0
  Th  Th1  1  0.69020065  0.30979935  0.00000000  1.0
  Th  Th2  1  0.30966424  0.69033576  0.50000000  1.0
  Te  Te3  1  0.11620421  0.88379579  0.25064521  1.0
  Te  Te4  1  0.88334271  0.11665729  0.25097215  1.0
  Te  Te5  1  0.11620421  0.88379579  0.74935479  1.0
  Te  Te6  1  0.88334271  0.11665729  0.74902785  1.0
  Se  Se7  1  0.26936885  0.73063115  0.00000000  1.0
  Se  Se8  1  0.73050236  0.26949764  0.50000000  1.0

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