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Ce6CoSb5

Alexandria ALEX

Alex-ID: agm003678051 · Space group: C2/m (#12)

Basic Information

Formula
Ce6CoSb5
Alex-ID
agm003678051
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.04
ų
Cell a
7.6203
Å
Cell b
7.6520
Å
Cell c
7.6254
Å
α angle
59.88
°
β angle
80.25
°
γ angle
70.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6CoSb5
Ce
6.00 · 50.0%
Co
1.00 · 8.3%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.7927
eV/atom
Corrected total energy
-72.8513
eV
Raw total energy
-72.8513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
28.4815
Total magnetisation
5.7599
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

CeCo CeSb

Computed at

2022-04-09 21:22:19.583449

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: agm003678051).

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 agm003678051
data_agm003678051
_cell_length_a     7.62031
_cell_length_b     7.65201
_cell_length_c     7.62540
_cell_angle_alpha  59.88453
_cell_angle_beta   80.24681
_cell_angle_gamma  70.26741
_cell_volume       362.03688
_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
  Ce1 Ce 0.77120 0.07474 0.30367 1.00000
  Ce2 Ce 0.22880 0.62159 0.30367 1.00000
  Ce3 Ce 0.24138 0.22422 0.00000 1.00000
  Ce4 Ce 0.75862 0.77578 1.00000 1.00000
  Ce5 Ce 0.77120 0.37841 0.69633 1.00000
  Ce6 Ce 0.22880 0.92526 0.69633 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.18098 0.63805 1.00000
  Sb2 Sb 1.00000 0.33589 0.32822 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66411 0.67178 1.00000
  Sb5 Sb 0.50000 0.81902 0.36195 1.00000
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