Navigation

HEAS Data Platform · Materials Science Database

CoSb3

Elasticity Data ELA

MP-ID: mp-1317 · Space group: Im-3 (#204)

Basic Information

Formula
CoSb3
MP-ID
mp-1317
Elements
2
Sites
16
Density
7.5948
g/cm³
Volume
371.00
ų
Cell a
7.8403
Å
Cell b
7.8403
Å
Cell c
7.8403
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.83 6.4016 9.3 (0,1,0)
13.83 6.4016 9.3 (1,-1,0)
13.83 6.4016 9.3 (1,0,-1)
19.61 4.5266 14.1 (1,-1,1)
19.61 4.5266 7.1 (1,1,-1)
24.08 3.6960 2.6 (0,2,-1)
24.08 3.6960 5.2 (1,-2,0)
24.08 3.6960 5.2 (0,1,1)
24.08 3.6960 5.2 (1,1,-2)
24.08 3.6959 5.2 (1,0,-2)
24.08 3.6959 2.6 (2,-1,-1)
24.08 3.6959 2.6 (2,-1,0)
24.08 3.6959 2.6 (2,0,-1)
27.87 3.2008 1.1 (0,2,0)
27.87 3.2008 1.1 (2,-2,0)
27.87 3.2008 1.1 (2,0,-2)
31.24 2.8629 50.0 (1,-2,-1)
31.24 2.8629 71.7 (1,2,-2)
31.24 2.8629 21.7 (2,-2,-1)
31.24 2.8629 100.0 (2,-2,1)
31.24 2.8629 50.0 (2,-1,-2)
31.24 2.8629 71.7 (2,1,-1)
37.16 2.4196 11.8 (0,3,-1)
37.16 2.4196 11.5 (1,-3,0)
Get direct link

Energy Properties

Formation Energy/atom
-0.14788
eV/atom
Energy/atom
-22.73618
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.7362
eV/atom
Volume/atom
23.19
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.163
eV
Direct Gap
Yes
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
84.037
GPa
GVRH
57.702
GPa
Young's Modulus E
140.865
GPa
Poisson Ratio ν
0.221
Pugh Ratio K/G
1.456
Vickers Hardness Est.
10.813
GPa
Ductility
Ductile
Anisotropy
0.177
Lame λ
45.569
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.750
Element Family
PostTransition-Noble
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1770
Homogeneous Poisson ν
0.2210
Debye Temperature
318.3
K
Sound Velocity
3,049.8
m/s
Homogeneity
0.2210

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1317
Reference Citation

The crystal structure and related material properties of CoSb3 were obtained from the Materials Project database (MP-ID: mp-1317, 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_CoSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84024960
_cell_length_b   7.84033647
_cell_length_c   7.84029276
_cell_angle_alpha   109.47142714
_cell_angle_beta   109.47099686
_cell_angle_gamma   109.47124304
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSb3
_chemical_formula_sum   'Co4 Sb12'
_cell_volume   371.00088994
_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  0.49999822  0.49999926  0.49999902  1.0
  Co  Co1  1  0.00000049  0.50000182  0.00000076  1.0
  Co  Co2  1  -0.00000006  -0.00000038  0.50000115  1.0
  Co  Co3  1  0.50000094  0.99999966  0.00000026  1.0
  Sb  Sb4  1  0.49259228  0.15874925  0.33386421  1.0
  Sb  Sb5  1  0.15872563  0.66613460  0.82488878  1.0
  Sb  Sb6  1  0.33384006  0.17510957  0.84124738  1.0
  Sb  Sb7  1  0.84125538  0.66615262  0.50740537  1.0
  Sb  Sb8  1  0.66615986  0.82488727  0.15875306  1.0
  Sb  Sb9  1  0.84127439  0.33386662  0.17510996  1.0
  Sb  Sb10  1  0.66615767  0.50740536  0.84126026  1.0
  Sb  Sb11  1  0.33384019  0.49259228  0.15873665  1.0
  Sb  Sb12  1  0.15874190  0.33384632  0.49259472  1.0
  Sb  Sb13  1  0.82490346  0.15875423  0.66615766  1.0
  Sb  Sb14  1  0.17509919  0.84124991  0.33384479  1.0
  Sb  Sb15  1  0.50740940  0.84125260  0.66613498  1.0
Get direct link