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CoSe

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-604908 · Space group: P4/nmm (#129)

Basic Information

Formula
CoSe
MP-ID
mp-604908
Elements
2
Sites
4
Density
6.3777
g/cm³
Volume
71.81
ų
Cell a
3.5887
Å
Cell b
3.5887
Å
Cell c
5.5754
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 19)
2θd (Å)Ihkl
15.90 5.5754 63.6 (0,0,1)
29.60 3.0176 100.0 (1,0,1)
35.37 2.5376 1.5 (1,1,0)
39.00 2.3096 31.8 (1,1,1)
48.51 1.8766 77.2 (1,1,2)
49.02 1.8585 4.8 (0,0,3)
50.89 1.7944 33.4 (2,0,0)
53.66 1.7081 9.4 (2,0,1)
55.70 1.6503 16.0 (1,0,3)
59.98 1.5423 25.9 (2,1,1)
61.88 1.4994 4.5 (1,1,3)
67.16 1.3939 6.9 (0,0,4)
73.34 1.2909 5.3 (2,0,3)
74.83 1.2688 10.1 (2,2,0)
77.09 1.2372 2.9 (2,2,1)
78.79 1.2147 11.6 (2,1,3)
82.47 1.1696 5.3 (3,0,1)
87.77 1.1121 5.2 (3,1,1)
88.91 1.1008 13.0 (2,0,4)
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Energy Properties

Formation Energy/atom
-0.18550
eV/atom
Energy/atom
-13.95840
eV/atom
Energy above Hull
0.1206
eV/atom
Uncorrected Energy
-13.9584
eV/atom
Volume/atom
17.95
ų
c/a Ratio
1.5536

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.4823
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006720
μB/ų

Elastic Properties

KVRH
10.701
GPa
GVRH
7.382
GPa
Young's Modulus E
18.006
GPa
Poisson Ratio ν
0.220
Pugh Ratio K/G
1.450
Vickers Hardness Est.
1.171
GPa
Ductility
Ductile
Anisotropy
114.506
Lame λ
5.780
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.629
Family
Co-based Alloy
Matrix Element
Co · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
114.5060
Homogeneous Poisson ν
0.2200
Debye Temperature
179.6
K
Sound Velocity
1,190.3
m/s
Homogeneity
0.2200

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-604908
Reference Citation

The crystal structure and related material properties of CoSe were obtained from the Materials Project database (MP-ID: mp-604908, 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_CoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58872142
_cell_length_b   3.58872142
_cell_length_c   5.57541063
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSe
_chemical_formula_sum   'Co2 Se2'
_cell_volume   71.80527545
_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  0.00000000  -0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se2  1  0.50000000  0.00000000  0.74315873  1.0
  Se  Se3  1  0.00000000  0.50000000  0.25684127  1.0
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