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Ce4CoSb2

Alexandria ALEX

Alex-ID: agm003449014 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce4CoSb2
Alex-ID
agm003449014
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
374.10
ų
Cell a
6.3924
Å
Cell b
6.5033
Å
Cell c
9.7346
Å
α angle
90.00
°
β angle
112.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4CoSb2
Ce
8.00 · 57.1%
Co
2.00 · 14.3%
Sb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.6332
eV/atom
Corrected total energy
-87.0733
eV
Raw total energy
-87.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
36.9332
Total magnetisation
5.9082
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Ce4Sb3 Ce2Sb CeCo

Computed at

2022-02-17 00:48:03.777948

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: agm003449014).

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 agm003449014
data_agm003449014
_cell_length_a     6.39235
_cell_length_b     6.50325
_cell_length_c     9.73460
_cell_angle_alpha  90.00000
_cell_angle_beta   112.41764
_cell_angle_gamma  90.00000
_cell_volume       374.09574
_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 0.50180 0.47172 0.25332 1.00000
  Ce2 Ce 0.09885 0.75000 0.90304 1.00000
  Ce3 Ce 0.90115 0.25000 0.09696 1.00000
  Ce4 Ce 0.50180 0.02828 0.25332 1.00000
  Ce5 Ce 0.87465 0.25000 0.59600 1.00000
  Ce6 Ce 0.49820 0.97172 0.74668 1.00000
  Ce7 Ce 0.49820 0.52828 0.74668 1.00000
  Ce8 Ce 0.12535 0.75000 0.40400 1.00000
  Co1 Co 0.16819 0.75000 0.16766 1.00000
  Co2 Co 0.83181 0.25000 0.83234 1.00000
  Sb1 Sb 0.72833 0.75000 0.06594 1.00000
  Sb2 Sb 0.27167 0.25000 0.93406 1.00000
  Sb3 Sb 0.24963 0.25000 0.44562 1.00000
  Sb4 Sb 0.75037 0.75000 0.55438 1.00000
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