Y(MnS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045492 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Y(MnS2)2

MP-ID

mp-1045492

Elements

Sites

Density

3.6819

g/cm³

Volume

295.00

Å³

Cell a

7.4482

Cell b

7.4482

Cell c

7.2756

α Angle

61.01

β Angle

61.01

γ Angle

62.53

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
14.23	6.2234	46.7	(1,0,0)
14.78	5.9932	1.8	(0,0,1)
14.86	5.9631	2.7	(1,1,1)
16.91	5.2443	22.2	(1,1,0)
23.01	3.8657	8.6	(1,-1,0)
24.47	3.6378	9.2	(1,1,2)
27.46	3.2486	2.9	(1,-1,1)
27.50	3.2437	1.3	(2,0,1)
28.01	3.1856	8.4	(2,1,0)
28.38	3.1450	2.4	(1,0,2)
28.38	3.1447	2.5	(2,2,1)
28.46	3.1362	2.2	(2,1,2)
28.69	3.1117	9.0	(2,0,0)
29.82	2.9966	3.3	(0,0,2)
29.97	2.9816	3.2	(2,2,2)
33.84	2.6492	100.0	(2,0,2)
34.20	2.6221	50.1	(2,2,0)
36.75	2.4456	2.7	(2,0,-1)
37.62	2.3908	1.1	(3,2,2)
37.99	2.3684	6.4	(1,-1,2)
38.04	2.3656	1.0	(1,1,3)
38.12	2.3609	6.8	(3,1,2)
41.62	2.1700	3.6	(3,1,0)
42.38	2.1326	2.2	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.46899

eV/atom

Energy/atom

-13.15705

eV/atom

Energy above Hull

0.0420

eV/atom

Uncorrected Energy

-6.9359

eV/atom

Volume/atom

21.07

Å³

c/a Ratio

0.9768

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.7828

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060280

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

0.1125

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.777%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5733

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.463

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmql aaadujyc aaadwtpf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045492

Reference Citation

The crystal structure and related material properties of Y(MnS2)2 were obtained from the Materials Project database (MP-ID: mp-1045492, 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_Y(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44823409
_cell_length_b   7.44823409
_cell_length_c   7.27563793
_cell_angle_alpha   61.01121100
_cell_angle_beta   61.01121100
_cell_angle_gamma   62.53171772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(MnS2)2
_chemical_formula_sum   'Y2 Mn4 S8'
_cell_volume   294.99630250
_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
  Y  Y0  1  0.00000000  0.50000000  0.00000000  1.0
  Y  Y1  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn3  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn4  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn5  1  0.50000000  0.00000000  0.50000000  1.0
  S  S6  1  0.69922500  0.28285900  0.25352800  1.0
  S  S7  1  0.26176100  0.26176100  0.72682700  1.0
  S  S8  1  0.28285900  0.69922500  0.25352800  1.0
  S  S9  1  0.76053400  0.76053400  0.73052900  1.0
  S  S10  1  0.71714100  0.30077500  0.74647200  1.0
  S  S11  1  0.73823900  0.73823900  0.27317300  1.0
  S  S12  1  0.23946600  0.23946600  0.26947100  1.0
  S  S13  1  0.30077500  0.71714100  0.74647200  1.0

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