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CoS2

Traditional Materials TRA

MP-ID: mp-850049 · Space group: Pbca (#61)

Basic Information

Formula
CoS2
MP-ID
mp-850049
Elements
2
Sites
12
Density
4.8673
g/cm³
Volume
167.94
ų
Cell a
5.4444
Å
Cell b
5.5685
Å
Cell c
5.5395
Å
α Angle
90.00
°
β Angle
89.99
°
γ Angle
90.00
°
Space Group
Pbca
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
28.01 3.1853 56.3 (1,1,1)
28.02 3.1848 56.3 (1,1,-1)
32.15 2.7842 100.0 (0,2,0)
32.32 2.7697 100.0 (0,0,2)
32.90 2.7222 91.5 (2,0,0)
36.11 2.4877 47.0 (0,2,1)
36.39 2.4689 23.4 (1,0,2)
36.40 2.4684 23.6 (1,0,-2)
36.75 2.4456 45.1 (2,1,0)
39.84 2.2628 20.6 (1,2,1)
39.84 2.2626 20.7 (1,2,-1)
39.95 2.2570 19.8 (1,1,2)
39.95 2.2566 19.7 (1,1,-2)
40.31 2.2374 19.4 (2,1,1)
40.32 2.2371 19.4 (2,1,-1)
46.23 1.9636 53.1 (0,2,2)
46.66 1.9465 51.2 (2,2,0)
46.79 1.9417 25.5 (2,0,2)
46.80 1.9413 25.4 (2,0,-2)
54.82 1.6747 49.6 (1,3,1)
54.82 1.6746 49.4 (1,3,-1)
55.04 1.6684 48.4 (1,1,3)
55.05 1.6682 48.2 (1,1,-3)
55.80 1.6475 47.5 (3,1,1)
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Energy Properties

Formation Energy/atom
-0.45292
eV/atom
Energy/atom
-10.22035
eV/atom
Energy above Hull
0.0019
eV/atom
Uncorrected Energy
-5.4824
eV/atom
Volume/atom
13.99
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0122
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.023890
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.701
Family
Binary Alloy
Matrix Element
S · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-850049
Reference Citation

The crystal structure and related material properties of CoS2 were obtained from the Materials Project database (MP-ID: mp-850049, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44437703
_cell_length_b   5.56848400
_cell_length_c   5.53947703
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.98720852
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoS2
_chemical_formula_sum   'Co4 S8'
_cell_volume   167.93991338
_cell_formula_units_Z   4
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  0.50000000  0.50000000  1.0
  Co  Co1  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co3  1  0.50000000  0.00000000  0.50000000  1.0
  S  S4  1  0.38685300  0.38804500  0.38873500  1.0
  S  S5  1  0.38685300  0.11195500  0.88873500  1.0
  S  S6  1  0.88689300  0.11217600  0.61154300  1.0
  S  S7  1  0.11310700  0.61217600  0.88845700  1.0
  S  S8  1  0.61314700  0.88804500  0.11126500  1.0
  S  S9  1  0.11310700  0.88782400  0.38845700  1.0
  S  S10  1  0.88689300  0.38782400  0.11154300  1.0
  S  S11  1  0.61314700  0.61195500  0.61126500  1.0
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