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CoSb

Alexandria ALEX

Alex-ID: agm004446802 · Space group: Pmmn (#59)

Basic Information

Formula
CoSb
Alex-ID
agm004446802
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
258.05
ų
Cell a
3.6685
Å
Cell b
5.4579
Å
Cell c
12.8883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSb
Co
6.00 · 50.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4604
eV/atom
Formation energy
0.3077
eV/atom
Corrected total energy
-63.7847
eV
Raw total energy
-63.7847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
8.9890
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2214_spg59

Decomposition

CoSb

Computed at

2022-05-29 20:19:56.316770

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004446802).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004446802
data_agm004446802
_cell_length_a     3.66849
_cell_length_b     5.45788
_cell_length_c     12.88829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.05168
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.00000 0.96508 0.68072 1.00000
  Co2 Co 0.50000 0.03492 0.81928 1.00000
  Co3 Co 0.50000 0.03492 0.18072 1.00000
  Co4 Co 0.00000 0.96508 0.31928 1.00000
  Co5 Co 0.00000 0.46124 0.00000 1.00000
  Co6 Co 0.50000 0.53876 0.50000 1.00000
  Sb1 Sb 0.00000 0.73964 0.85151 1.00000
  Sb2 Sb 0.50000 0.26036 0.64849 1.00000
  Sb3 Sb 0.50000 0.26036 0.35151 1.00000
  Sb4 Sb 0.00000 0.73964 0.14849 1.00000
  Sb5 Sb 0.00000 0.83654 0.50000 1.00000
  Sb6 Sb 0.50000 0.16346 0.00000 1.00000
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