Co(MoS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-7923 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Co(MoS2)2

MP-ID

mp-7923

Elements

Sites

Density

5.8757

g/cm³

Volume

107.13

Å³

Cell a

6.4022

Cell b

6.4022

Cell c

5.9383

α Angle

66.01

β Angle

66.01

γ Angle

29.01

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
15.76	5.6249	91.2	(1,1,0)
17.36	5.1080	67.8	(1,1,1)
27.31	3.2660	27.6	(1,1,-1)
28.95	3.0844	11.3	(1,0,0)
28.99	3.0797	1.8	(2,2,1)
30.16	2.9629	32.8	(1,1,2)
31.72	2.8207	78.9	(1,0,1)
31.82	2.8124	22.5	(2,2,0)
33.25	2.6945	1.5	(0,0,2)
35.14	2.5540	48.5	(2,2,2)
35.15	2.5532	98.6	(1,0,-1)
36.06	2.4908	1.4	(2,1,1)
36.88	2.4374	30.6	(2,1,0)
41.90	2.1560	11.3	(1,0,2)
42.02	2.1503	5.6	(2,2,-1)
42.69	2.1180	35.5	(2,1,2)
42.88	2.1093	32.7	(1,1,-2)
43.96	2.0596	8.0	(3,3,1)
44.80	2.0231	61.0	(2,1,-1)
45.91	1.9768	30.7	(3,3,2)
46.14	1.9674	3.8	(1,1,3)
46.29	1.9615	100.0	(3,2,1)
47.23	1.9243	20.3	(2,2,3)
47.28	1.9225	39.6	(1,0,-2)

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Energy Properties

Formation Energy/atom

-0.69248

eV/atom

Energy/atom

-14.62310

eV/atom

Energy above Hull

0.1356

eV/atom

Uncorrected Energy

-7.0848

eV/atom

Volume/atom

15.30

Å³

c/a Ratio

0.9275

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

1.3698

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.825%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2683

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.552

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.472

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaadmooc aaadszye aaaefpci aaaeuskw aaafbyqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7923

Reference Citation

The crystal structure and related material properties of Co(MoS2)2 were obtained from the Materials Project database (MP-ID: mp-7923, 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_Co(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40221682
_cell_length_b   6.40221682
_cell_length_c   5.93824564
_cell_angle_alpha   66.00684822
_cell_angle_beta   66.00684822
_cell_angle_gamma   29.01251494
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(MoS2)2
_chemical_formula_sum   'Co1 Mo2 S4'
_cell_volume   107.13109167
_cell_formula_units_Z   1
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
  Co  Co0  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo1  1  0.26057400  0.26057400  0.68309100  1.0
  Mo  Mo2  1  0.73942600  0.73942600  0.31690900  1.0
  S  S3  1  0.90224800  0.90224800  0.42834600  1.0
  S  S4  1  0.09775200  0.09775200  0.57165400  1.0
  S  S5  1  0.63183700  0.63183700  0.02378900  1.0
  S  S6  1  0.36816300  0.36816300  0.97621100  1.0

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