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CeInCo

Alexandria ALEX

Alex-ID: agm005644844 · Space group: P2_1/c (#14)

Basic Information

Formula
CeInCo
Alex-ID
agm005644844
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
261.31
ų
Cell a
6.2520
Å
Cell b
6.0417
Å
Cell c
6.9293
Å
α angle
90.00
°
β angle
93.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeInCo
Ce
4.00 · 33.3%
In
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.3889
eV/atom
Corrected total energy
-67.9764
eV
Raw total energy
-67.9764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.3139
Total magnetisation
-0.1190
μB

Additional Information

Prototype ID

ABC_10436_spg64

Decomposition

CeInCo

Computed at

2023-06-17 06:01:29.779922

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: agm005644844).

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 agm005644844
data_agm005644844
_cell_length_a     6.25205
_cell_length_b     6.04173
_cell_length_c     6.92933
_cell_angle_alpha  90.00000
_cell_angle_beta   93.30080
_cell_angle_gamma  90.00000
_cell_volume       261.30877
_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 0.79231 0.63232 0.38366 1.00000
  Ce2 Ce 0.20769 0.36768 0.61634 1.00000
  Ce3 Ce 0.29231 0.86768 0.88366 1.00000
  Ce4 Ce 0.70769 0.13232 0.11634 1.00000
  In1 In 0.80526 0.62037 0.87161 1.00000
  In2 In 0.19474 0.37963 0.12839 1.00000
  In3 In 0.69474 0.12037 0.62839 1.00000
  In4 In 0.30526 0.87963 0.37161 1.00000
  Co1 Co 0.95925 0.14084 0.34797 1.00000
  Co2 Co 0.45925 0.35916 0.84797 1.00000
  Co3 Co 0.04075 0.85916 0.65203 1.00000
  Co4 Co 0.54075 0.64084 0.15203 1.00000
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