Basic Information
Formula
CoSb2
MP-ID
mp-9835
Elements
2
Sites
6
Density
8.3388
g/cm³
Volume
120.46
ų
Cell a
3.3955
Å
Cell b
5.5561
Å
Cell c
6.3851
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.20 | 4.1914 | 1.6 | (0,1,1) |
| 29.80 | 2.9979 | 16.8 | (1,0,1) |
| 30.86 | 2.8973 | 36.3 | (1,1,0) |
| 32.22 | 2.7780 | 16.3 | (0,2,0) |
| 32.34 | 2.7681 | 88.6 | (0,1,2) |
| 33.98 | 2.6384 | 100.0 | (1,1,1) |
| 35.23 | 2.5474 | 16.3 | (0,2,1) |
| 42.12 | 2.1455 | 3.5 | (1,1,2) |
| 43.17 | 2.0957 | 8.8 | (0,2,2) |
| 44.46 | 2.0377 | 49.2 | (1,2,1) |
| 45.64 | 1.9875 | 10.7 | (0,1,3) |
| 50.62 | 1.8034 | 38.0 | (1,0,3) |
| 51.23 | 1.7834 | 17.1 | (1,2,2) |
| 51.37 | 1.7787 | 15.1 | (0,3,1) |
| 53.42 | 1.7153 | 8.2 | (1,1,3) |
| 54.01 | 1.6977 | 18.3 | (2,0,0) |
| 54.30 | 1.6895 | 1.4 | (0,2,3) |
| 56.61 | 1.6259 | 6.0 | (1,3,0) |
| 57.53 | 1.6020 | 6.8 | (0,3,2) |
| 57.76 | 1.5963 | 4.0 | (0,0,4) |
| 58.59 | 1.5756 | 8.3 | (1,3,1) |
| 60.33 | 1.5342 | 2.9 | (0,1,4) |
| 61.28 | 1.5126 | 7.7 | (1,2,3) |
| 64.29 | 1.4488 | 4.9 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.09088
eV/atom
Energy/atom
-21.63984
eV/atom
Energy above Hull
0.0406
eV/atom
Uncorrected Energy
-21.6398
eV/atom
Volume/atom
20.08
ų
c/a Ratio
1.8805
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
99.768
GPa
GVRH
63.715
GPa
Young's Modulus E
157.596
GPa
Poisson Ratio ν
0.237
Pugh Ratio K/G
1.566
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
1.180
Lame λ
57.291
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.676
Family
Binary Alloy
Matrix Element
Sb · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9835
Reference Citation
The crystal structure and related material properties of CoSb2 were obtained from the Materials Project database (MP-ID: mp-9835, 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
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Raw CIF Data
# generated using pymatgen
data_CoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39545134
_cell_length_b 5.55606634
_cell_length_c 6.38513306
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSb2
_chemical_formula_sum 'Co2 Sb4'
_cell_volume 120.45778849
_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 0.50000000 1.0
Sb Sb2 1 0.00000000 0.20147470 0.35697541 1.0
Sb Sb3 1 0.00000000 0.79852530 0.64302459 1.0
Sb Sb4 1 0.50000000 0.70147470 0.14302459 1.0
Sb Sb5 1 0.50000000 0.29852530 0.85697541 1.0
