Mg(MnS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045474 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg(MnS2)2

MP-ID

mp-1045474

Elements

Sites

Density

3.5315

g/cm³

Volume

246.80

Å³

Cell a

6.9491

Cell b

6.9491

Cell c

7.2252

α Angle

60.06

β Angle

60.06

γ Angle

59.93

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
15.00	5.9059	40.7	(0,0,1)
15.43	5.7428	27.3	(1,1,1)
15.62	5.6725	17.9	(1,0,0)
18.03	4.9209	2.9	(1,1,0)
24.65	3.6110	1.0	(1,1,2)
25.67	3.4707	1.3	(1,-1,0)
29.09	3.0698	2.2	(1,0,2)
29.55	3.0231	1.9	(2,1,2)
29.57	3.0205	3.5	(1,1,-1)
29.86	2.9923	6.6	(1,-1,1)
30.08	2.9704	4.9	(2,0,1)
30.13	2.9661	1.6	(2,1,0)
30.25	2.9544	3.6	(2,2,1)
35.89	2.5023	100.0	(2,0,2)
36.52	2.4605	48.0	(2,2,0)
40.08	2.2497	1.7	(3,1,1)
46.61	1.9484	7.1	(2,0,3)
47.08	1.9303	3.7	(3,1,3)
47.43	1.9169	1.4	(2,-1,2)
47.52	1.9134	2.8	(2,2,-1)
47.73	1.9054	1.3	(3,0,2)
48.05	1.8937	1.4	(3,2,0)
48.28	1.8851	1.7	(3,3,1)
50.55	1.8055	15.6	(2,2,4)

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Energy Properties

Formation Energy/atom

-1.01656

eV/atom

Energy/atom

-6.23143

eV/atom

Energy above Hull

0.0609

eV/atom

Uncorrected Energy

-5.9440

eV/atom

Volume/atom

17.63

Å³

c/a Ratio

1.0397

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.4593

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054530

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

0.1176

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5543

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.208

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (2)

aaachmpw aaadwzfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045474

Reference Citation

The crystal structure and related material properties of Mg(MnS2)2 were obtained from the Materials Project database (MP-ID: mp-1045474, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mg(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94905265
_cell_length_b   6.94905265
_cell_length_c   7.22518284
_cell_angle_alpha   60.06112029
_cell_angle_beta   60.06112029
_cell_angle_gamma   59.92793559
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(MnS2)2
_chemical_formula_sum   'Mg2 Mn4 S8'
_cell_volume   246.80168757
_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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn2  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn3  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn4  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn5  1  0.50000000  0.50000000  0.50000000  1.0
  S  S6  1  0.26034400  0.26034400  0.71223700  1.0
  S  S7  1  0.72823300  0.25166600  0.27077100  1.0
  S  S8  1  0.25457400  0.25457400  0.27131000  1.0
  S  S9  1  0.74833400  0.27176700  0.72922900  1.0
  S  S10  1  0.74542600  0.74542600  0.72869000  1.0
  S  S11  1  0.27176700  0.74833400  0.72922900  1.0
  S  S12  1  0.25166600  0.72823300  0.27077100  1.0
  S  S13  1  0.73965600  0.73965600  0.28776300  1.0

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