Co2MoS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1023124 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula

Co2MoS4

MP-ID

mp-1023124

Elements

Sites

Density

4.3261

g/cm³

Volume

131.30

Å³

Cell a

6.2698

Cell b

6.2698

Cell c

6.2698

α Angle

132.53

β Angle

132.53

γ Angle

69.39

Space Group

I-4

Point Group

-4

Crystal System

Tetragonal

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
17.20	5.1551	13.5	(1,1,-1)
19.58	4.5328	23.9	(1,0,0)
24.95	3.5686	12.0	(0,0,1)
30.47	2.9342	100.0	(1,1,0)
31.49	2.8406	7.0	(2,1,-1)
34.81	2.5776	2.1	(2,2,-2)
35.58	2.5234	4.1	(1,-1,1)
39.77	2.2664	7.2	(2,0,0)
40.93	2.2048	6.8	(1,0,1)
43.30	2.0895	5.3	(2,2,-1)
47.64	1.9089	2.1	(3,2,-2)
48.24	1.8865	4.2	(2,1,0)
50.62	1.8031	40.7	(3,1,-1)
51.20	1.7843	19.5	(0,0,2)
54.41	1.6862	2.5	(1,1,1)
55.33	1.6603	1.3	(2,-1,1)
57.77	1.5959	2.1	(1,-1,2)
59.73	1.5482	12.9	(3,3,-2)
60.75	1.5245	24.3	(2,0,1)
60.85	1.5223	2.1	(3,2,-1)
61.36	1.5110	1.0	(3,0,0)
63.40	1.4671	1.6	(2,2,0)
65.75	1.4203	1.2	(4,2,-2)
67.53	1.3870	1.6	(1,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.33232

eV/atom

Energy/atom

-12.42898

eV/atom

Energy above Hull

0.3448

eV/atom

Uncorrected Energy

-6.2376

eV/atom

Volume/atom

18.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.8973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.135%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3124

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.102

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.362

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaadcjbr aaadocfm aaadvqou aaaepwix aaafbcmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023124

Reference Citation

The crystal structure and related material properties of Co2MoS4 were obtained from the Materials Project database (MP-ID: mp-1023124, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Co2MoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26975818
_cell_length_b   6.26975818
_cell_length_c   6.26975818
_cell_angle_alpha   132.53490865
_cell_angle_beta   132.53490865
_cell_angle_gamma   69.38549759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2MoS4
_chemical_formula_sum   'Co2 Mo1 S4'
_cell_volume   131.29877823
_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  0.25000000  0.75000000  0.50000000  1.0
  Co  Co1  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo2  1  0.75000000  0.25000000  0.50000000  1.0
  S  S3  1  0.88801500  0.37565100  0.01774600  1.0
  S  S4  1  0.62434900  0.64209500  0.51236400  1.0
  S  S5  1  0.12973100  0.11198500  0.48763600  1.0
  S  S6  1  0.35790500  0.87026900  0.98225400  1.0

Get direct link