Cs(MnS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292291 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Cs(MnS2)2

MP-ID

mp-3292291

Elements

Sites

Density

3.5257

g/cm³

Volume

699.02

Å³

Cell a

6.0563

Cell b

6.9079

Cell c

16.7083

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
10.59	8.3541	47.6	(0,0,2)
14.63	6.0563	2.2	(1,0,0)
15.56	5.6938	9.4	(1,0,1)
18.09	4.9034	2.5	(1,0,2)
19.49	4.5540	21.1	(1,1,0)
20.21	4.3937	100.0	(1,1,1)
21.27	4.1771	72.2	(0,0,4)
21.68	4.0995	4.4	(1,0,3)
22.23	3.9985	31.1	(1,1,2)
25.26	3.5255	62.0	(1,1,3)
25.79	3.4540	21.5	(0,2,0)
27.95	3.1919	34.5	(0,2,2)
29.01	3.0783	17.1	(1,1,4)
29.50	3.0282	8.4	(2,0,0)
29.78	3.0003	7.3	(1,2,0)
29.99	2.9796	2.6	(2,0,1)
30.27	2.9531	1.6	(1,2,1)
30.55	2.9258	1.6	(1,0,5)
31.42	2.8469	1.5	(2,0,2)
31.69	2.8237	9.0	(1,2,2)
32.14	2.7847	15.9	(0,0,6)
32.28	2.7734	1.6	(2,1,0)
32.73	2.7360	13.0	(2,1,1)
33.25	2.6941	27.8	(1,1,5)

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Energy Properties

Formation Energy/atom

-1.04535

eV/atom

Energy/atom

-13.41839

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4184

eV/atom

Volume/atom

24.96

Å³

c/a Ratio

2.7588

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.2126

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6770

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.122

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (1)

aaahfigp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292291

Reference Citation

The crystal structure and related material properties of Cs(MnS2)2 were obtained from the Materials Project database (MP-ID: mp-3292291, 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_Cs(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05633511
_cell_length_b   6.90790002
_cell_length_c   16.70824816
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs(MnS2)2
_chemical_formula_sum   'Cs4 Mn8 S16'
_cell_volume   699.01558406
_cell_formula_units_Z   4
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  0.36278457  0.00000000  0.00000000  1.0
  Cs  Cs1  1  0.63721543  0.50000000  0.50000000  1.0
  Cs  Cs2  1  0.03995220  0.00000000  0.50000000  1.0
  Cs  Cs3  1  0.96004780  0.50000000  0.00000000  1.0
  Mn  Mn4  1  0.00233622  0.00000000  0.24991221  1.0
  Mn  Mn5  1  0.00233622  0.00000000  0.75008779  1.0
  Mn  Mn6  1  0.99766378  0.50000000  0.25008779  1.0
  Mn  Mn7  1  0.99766378  0.50000000  0.74991221  1.0
  Mn  Mn8  1  0.50000000  0.25000000  0.25000000  1.0
  Mn  Mn9  1  0.50000000  0.75000000  0.75000000  1.0
  Mn  Mn10  1  0.50000000  0.75000000  0.25000000  1.0
  Mn  Mn11  1  0.50000000  0.25000000  0.75000000  1.0
  S  S12  1  0.83694769  0.25003523  0.32939212  1.0
  S  S13  1  0.83694769  0.74996477  0.67060788  1.0
  S  S14  1  0.16305231  0.75003523  0.17060788  1.0
  S  S15  1  0.16305231  0.24996477  0.82939212  1.0
  S  S16  1  0.16305231  0.24996477  0.17060788  1.0
  S  S17  1  0.16305231  0.75003523  0.82939212  1.0
  S  S18  1  0.83694769  0.74996477  0.32939212  1.0
  S  S19  1  0.83694769  0.25003523  0.67060788  1.0
  S  S20  1  0.67113800  0.00000000  0.17119370  1.0
  S  S21  1  0.67113800  0.00000000  0.82880630  1.0
  S  S22  1  0.32886200  0.50000000  0.32880630  1.0
  S  S23  1  0.32886200  0.50000000  0.67119370  1.0
  S  S24  1  0.34107659  0.00000000  0.32782244  1.0
  S  S25  1  0.34107659  0.00000000  0.67217756  1.0
  S  S26  1  0.65892341  0.50000000  0.17217756  1.0
  S  S27  1  0.65892341  0.50000000  0.82782244  1.0

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