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Co6Sb2C

Alexandria ALEX

Alex-ID: agm092582882 · Space group: P4/mmm (#123)

Basic Information

Formula
Co6Sb2C
Alex-ID
agm092582882
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
108.00
ų
Cell a
3.8147
Å
Cell b
3.8147
Å
Cell c
7.4214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6Sb2C
Co
6.00 · 66.7%
Sb
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
0.0727
eV/atom
Corrected total energy
-59.5570
eV
Raw total energy
-59.5570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4153
Total magnetisation
0.6997
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Co CoSb C

Computed at

2025-04-06 18:57:13

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: agm092582882).

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 agm092582882
data_agm092582882
_cell_length_a     3.81475
_cell_length_b     3.81475
_cell_length_c     7.42139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.99812
_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 0.00000 0.25090 1.00000
  Co2 Co 0.00000 0.00000 0.74910 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.00000 0.00000 1.00000
  Co5 Co 0.00000 0.50000 0.50000 1.00000
  Co6 Co 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.26531 1.00000
  Sb2 Sb 0.50000 0.50000 0.73469 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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