Co3S

Traditional Materials TRA

MP-ID: mp-1183733 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Co3S

MP-ID

mp-1183733

Elements

Sites

Density

7.6847

g/cm³

Volume

90.26

Å³

Cell a

5.1544

Cell b

5.1544

Cell c

3.9230

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
19.89	4.4639	3.0	(1,0,-1,0)
30.33	2.9468	3.3	(1,-1,0,1)
30.33	2.9468	6.5	(1,0,-1,1)
34.81	2.5772	2.9	(2,-1,-1,0)
34.81	2.5772	1.4	(1,1,-2,0)
40.41	2.2319	13.1	(2,-2,0,0)
40.41	2.2319	26.3	(2,0,-2,0)
46.29	1.9615	34.6	(0,0,0,2)
46.83	1.9400	50.0	(2,-2,0,1)
46.83	1.9400	100.0	(2,0,-2,1)
59.20	1.5609	1.8	(2,-1,-1,2)
59.66	1.5499	2.3	(3,-1,-2,1)
63.10	1.4734	19.0	(2,0,-2,2)
73.49	1.2886	15.6	(4,-2,-2,0)
73.49	1.2886	7.8	(2,2,-4,0)
86.20	1.1283	22.7	(2,0,-2,3)
87.39	1.1160	1.2	(4,-4,0,0)
87.39	1.1160	2.4	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.25645

eV/atom

Energy/atom

-11.67773

eV/atom

Energy above Hull

0.4897

eV/atom

Uncorrected Energy

-6.1304

eV/atom

Volume/atom

11.28

Å³

c/a Ratio

0.7611

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.8794

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.109450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadoqsh aaadvuwk aaadyfgo aaaesoir aaafbmsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183733

Reference Citation

The crystal structure and related material properties of Co3S were obtained from the Materials Project database (MP-ID: mp-1183733, 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_Co3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15444448
_cell_length_b   5.15444448
_cell_length_c   3.92303200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000615
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3S
_chemical_formula_sum   'Co6 S2'
_cell_volume   90.26433511
_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
  Co  Co0  1  0.16785600  0.33571200  0.25000000  1.0
  Co  Co1  1  0.66428800  0.83214400  0.25000000  1.0
  Co  Co2  1  0.16785600  0.83214400  0.25000000  1.0
  Co  Co3  1  0.83214400  0.66428800  0.75000000  1.0
  Co  Co4  1  0.33571200  0.16785600  0.75000000  1.0
  Co  Co5  1  0.83214400  0.16785600  0.75000000  1.0
  S  S6  1  0.33333300  0.66666700  0.75000000  1.0
  S  S7  1  0.66666700  0.33333300  0.25000000  1.0

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