Mg(CoS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045353 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Mg(CoS2)2

MP-ID

mp-1045353

Elements

Sites

Density

3.8911

g/cm³

Volume

230.81

Å³

Cell a

6.8802

Cell b

6.8802

Cell c

6.8802

α Angle

120.19

β Angle

119.50

γ Angle

90.26

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
15.71	5.6412	11.5	(1,0,0)
15.82	5.6025	23.1	(0,1,0)
18.28	4.8538	9.6	(1,1,-1)
25.70	3.4658	2.0	(1,-1,1)
25.90	3.4400	40.7	(1,1,0)
25.98	3.4302	28.8	(1,-1,-1)
30.32	2.9474	77.2	(1,0,1)
30.49	2.9321	22.3	(2,1,-1)
30.50	2.9309	35.3	(0,1,1)
30.55	2.9266	34.1	(1,2,-1)
31.72	2.8206	6.6	(2,0,0)
31.95	2.8013	4.9	(0,2,0)
36.87	2.4380	50.1	(0,0,2)
37.04	2.4269	24.1	(2,2,-2)
41.45	2.1786	3.3	(1,1,1)
45.44	1.9960	9.2	(2,0,1)
45.63	1.9880	10.3	(3,1,-1)
45.77	1.9823	9.4	(0,2,1)
48.41	1.8804	8.0	(3,0,0)
48.42	1.8801	5.8	(1,0,2)
48.61	1.8729	37.2	(0,1,2)
48.71	1.8696	2.1	(3,2,-2)
48.74	1.8681	19.7	(2,3,-2)
48.76	1.8675	3.2	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.76362

eV/atom

Energy/atom

-5.39889

eV/atom

Energy above Hull

0.2149

eV/atom

Uncorrected Energy

-5.1115

eV/atom

Volume/atom

16.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016050

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

0.2736

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4743

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.946

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.419

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (2)

aaachmkz aaaebwqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045353

Reference Citation

The crystal structure and related material properties of Mg(CoS2)2 were obtained from the Materials Project database (MP-ID: mp-1045353, 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(CoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88019678
_cell_length_b   6.88019678
_cell_length_c   6.88019678
_cell_angle_alpha   120.19125319
_cell_angle_beta   119.50457131
_cell_angle_gamma   90.26465018
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CoS2)2
_chemical_formula_sum   'Mg2 Co4 S8'
_cell_volume   230.81306746
_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  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co2  1  0.37305200  0.62305200  0.75000000  1.0
  Co  Co3  1  0.62694800  0.37694800  0.25000000  1.0
  Co  Co4  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.50000000  0.00000000  0.50000000  1.0
  S  S6  1  0.74162100  0.21654300  0.97492200  1.0
  S  S7  1  0.74162100  0.76669900  0.52507800  1.0
  S  S8  1  0.72652400  0.23562900  0.49089500  1.0
  S  S9  1  0.25837900  0.78345700  0.02507800  1.0
  S  S10  1  0.75526700  0.76437100  0.99089500  1.0
  S  S11  1  0.25837900  0.23330100  0.47492200  1.0
  S  S12  1  0.24473300  0.23562900  0.00910500  1.0
  S  S13  1  0.27347600  0.76437100  0.50910500  1.0

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