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Ce3InCo

Alexandria ALEX

Alex-ID: agm070543741 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ce3InCo
Alex-ID
agm070543741
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
241.87
ų
Cell a
7.0308
Å
Cell b
7.0308
Å
Cell c
5.6498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3InCo
Ce
6.00 · 60.0%
In
2.00 · 20.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2784
eV/atom
Corrected total energy
-58.1744
eV
Raw total energy
-58.1744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
22.5937
Total magnetisation
2.1747
μB

Additional Information

Prototype ID

ABC3_5094_spg9

Decomposition

Ce3InCo

Computed at

2025-02-07 00:47:01

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: agm070543741).

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 agm070543741
data_agm070543741
_cell_length_a     7.03084
_cell_length_b     7.03084
_cell_length_c     5.64980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       241.86788
_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 0.62348 0.81174 0.75000 1.00000
  Ce2 Ce 0.37652 0.18826 0.25000 1.00000
  Ce3 Ce 0.18826 0.37652 0.75000 1.00000
  Ce4 Ce 0.81174 0.62348 0.25000 1.00000
  Ce5 Ce 0.18826 0.81174 0.75000 1.00000
  Ce6 Ce 0.81174 0.18826 0.25000 1.00000
  In1 In 0.66667 0.33333 0.75000 1.00000
  In2 In 0.33333 0.66667 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
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