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CoSb2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-755 · Space group: P2_1/c (#14)

Basic Information

Formula
CoSb2
MP-ID
mp-755
Elements
2
Sites
12
Density
8.3525
g/cm³
Volume
240.52
ų
Cell a
6.3769
Å
Cell b
6.5234
Å
Cell c
6.4851
Å
α Angle
116.93
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
21.24 4.1837 2.0 (1,1,-1)
29.77 3.0015 21.0 (1,1,1)
30.75 2.9080 18.1 (0,2,0)
30.83 2.9003 3.5 (1,2,-1)
30.93 2.8909 19.9 (0,0,2)
32.30 2.7718 17.5 (0,2,-2)
32.39 2.7639 100.0 (2,1,-1)
33.88 2.6459 54.2 (1,2,0)
34.05 2.6330 55.6 (1,0,2)
35.31 2.5420 16.6 (1,2,-2)
39.67 2.2721 1.0 (2,1,-2)
40.55 2.2248 2.5 (0,2,1)
42.05 2.1486 1.7 (2,2,0)
42.20 2.1417 1.9 (2,0,2)
42.98 2.1042 1.6 (0,2,-3)
43.25 2.0919 8.9 (2,2,-2)
44.36 2.0422 25.3 (1,3,-1)
44.63 2.0304 27.6 (1,1,-3)
45.22 2.0052 4.0 (1,3,-2)
45.71 1.9847 11.6 (3,1,-1)
49.12 1.8548 1.4 (1,3,0)
50.64 1.8027 40.9 (3,1,1)
51.15 1.7859 8.3 (2,3,-1)
51.39 1.7780 9.3 (2,1,-3)
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Energy Properties

Formation Energy/atom
-0.10082
eV/atom
Energy/atom
-21.64978
eV/atom
Energy above Hull
0.0306
eV/atom
Uncorrected Energy
-21.6498
eV/atom
Volume/atom
20.04
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
98.829
GPa
GVRH
63.743
GPa
Young's Modulus E
157.391
GPa
Poisson Ratio ν
0.235
Pugh Ratio K/G
1.550
Vickers Hardness Est.
10.608
GPa
Ductility
Ductile
Anisotropy
0.978
Lame λ
56.334
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 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
0.682
Family
Binary Alloy
Matrix Element
Sb · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9780
Homogeneous Poisson ν
0.2350
Debye Temperature
335.5
K
Sound Velocity
3,061.5
m/s
Homogeneity
0.2350

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755
Reference Citation

The crystal structure and related material properties of CoSb2 were obtained from the Materials Project database (MP-ID: mp-755, 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_CoSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37691843
_cell_length_b   6.52336552
_cell_length_c   6.48507768
_cell_angle_alpha   116.92957080
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSb2
_chemical_formula_sum   'Co4 Sb8'
_cell_volume   240.51946891
_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  0.99995047  0.28030369  0.26922128  1.0
  Co  Co1  1  0.49995147  0.21969631  0.73077872  1.0
  Co  Co2  1  0.00004953  0.71969631  0.73077872  1.0
  Co  Co3  1  0.50004953  0.78030369  0.26922128  1.0
  Sb  Sb4  1  0.35684870  0.16531757  0.34865439  1.0
  Sb  Sb5  1  0.85684870  0.33468243  0.65134561  1.0
  Sb  Sb6  1  0.64315130  0.83468143  0.65134561  1.0
  Sb  Sb7  1  0.14315130  0.66531857  0.34865439  1.0
  Sb  Sb8  1  0.63982731  0.36883503  0.14715548  1.0
  Sb  Sb9  1  0.13982731  0.13116497  0.85284452  1.0
  Sb  Sb10  1  0.36017269  0.63116497  0.85284452  1.0
  Sb  Sb11  1  0.86017269  0.86883503  0.14715548  1.0
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