Cs2Mn(PSe3)2

High-Entropy Materials HEA

MP-ID: mp-863753 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Cs2Mn(PSe3)2

MP-ID

mp-863753

Elements

Sites

Density

3.9834

g/cm³

Volume

714.05

Å³

Cell a

13.2877

Cell b

6.5390

Cell c

10.2218

α Angle

53.51

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

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
12.67	6.9893	11.8	(1,0,1)
13.33	6.6439	5.9	(2,0,0)
18.15	4.8884	6.4	(1,1,0)
19.04	4.6617	6.8	(1,1,2)
19.06	4.6567	7.8	(2,1,1)
21.56	4.1226	1.0	(2,1,0)
21.63	4.1090	4.9	(0,0,2)
22.65	3.9256	9.9	(1,0,2)
22.81	3.8990	17.4	(3,0,1)
25.49	3.4947	37.3	(2,0,2)
25.85	3.4466	7.1	(1,1,-1)
26.84	3.3219	5.7	(4,0,0)
27.32	3.2644	56.0	(0,2,2)
28.39	3.1439	100.0	(2,1,-1)
29.56	3.0218	74.0	(2,1,3)
30.19	2.9607	97.6	(4,1,1)
30.51	2.9298	4.1	(2,2,2)
30.78	2.9052	7.0	(1,2,3)
32.21	2.7789	1.0	(3,1,-1)
33.26	2.6936	6.2	(3,1,3)
33.40	2.6829	1.1	(1,0,3)
34.79	2.5786	1.5	(1,2,0)
36.73	2.4465	2.4	(1,2,4)
36.77	2.4442	23.1	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.85757

eV/atom

Energy/atom

-4.74706

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.4896

eV/atom

Volume/atom

32.46

Å³

c/a Ratio

0.7693

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

1.9105

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.561%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6714

smaller = more stable mixing

VEC

3.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.645

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadochd aaadvqvl aaaegehr aaaeqfpf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863753

Reference Citation

The crystal structure and related material properties of Cs2Mn(PSe3)2 were obtained from the Materials Project database (MP-ID: mp-863753, 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_Cs2Mn(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.28770400
_cell_length_b   6.53897800
_cell_length_c   10.22183957
_cell_angle_alpha   53.51074523
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Mn(PSe3)2
_chemical_formula_sum   'Cs4 Mn2 P4 Se12'
_cell_volume   714.04874588
_cell_formula_units_Z   2
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  0.67042400  0.22272300  0.52408500  1.0
  Cs  Cs1  1  0.17042400  0.77727700  0.97591500  1.0
  Cs  Cs2  1  0.32957600  0.77727700  0.47591500  1.0
  Cs  Cs3  1  0.82957600  0.22272300  0.02408500  1.0
  Mn  Mn4  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn5  1  0.50000000  0.50000000  0.00000000  1.0
  P  P6  1  0.03906600  0.16021800  0.38356600  1.0
  P  P7  1  0.53906600  0.83978200  0.11643400  1.0
  P  P8  1  0.96093400  0.83978200  0.61643400  1.0
  P  P9  1  0.46093400  0.16021800  0.88356600  1.0
  Se  Se10  1  0.16683900  0.27649100  0.46437500  1.0
  Se  Se11  1  0.66683900  0.72350900  0.03562500  1.0
  Se  Se12  1  0.83316100  0.72350900  0.53562500  1.0
  Se  Se13  1  0.33316100  0.27649100  0.96437500  1.0
  Se  Se14  1  0.92726400  0.47413900  0.25894400  1.0
  Se  Se15  1  0.42726400  0.52586100  0.24105600  1.0
  Se  Se16  1  0.07273600  0.52586100  0.74105600  1.0
  Se  Se17  1  0.57273600  0.47413900  0.75894400  1.0
  Se  Se18  1  0.07757400  0.98598800  0.26103600  1.0
  Se  Se19  1  0.57757400  0.01401200  0.23896400  1.0
  Se  Se20  1  0.92242600  0.01401200  0.73896400  1.0
  Se  Se21  1  0.42242600  0.98598800  0.76103600  1.0

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