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Ce6CoBi2

Alexandria ALEX

Alex-ID: agm005780909 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce6CoBi2
Alex-ID
agm005780909
Elements
3
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
478.91
ų
Cell a
6.8263
Å
Cell b
6.8243
Å
Cell c
10.2804
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6CoBi2
Ce
12.00 · 66.7%
Co
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.4234
eV/atom
Corrected total energy
-108.5994
eV
Raw total energy
-108.5994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
41.1334
Total magnetisation
6.9617
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Ce3Bi Ce3CoBi

Computed at

2023-07-06 23:57:32.532136

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: agm005780909).

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 agm005780909
data_agm005780909
_cell_length_a     6.82632
_cell_length_b     6.82427
_cell_length_c     10.28038
_cell_angle_alpha  89.99993
_cell_angle_beta   90.01930
_cell_angle_gamma  89.99985
_cell_volume       478.90789
_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 0.99968 0.99992 0.26723 1.00000
  Ce2 Ce 0.71496 0.71589 0.49992 1.00000
  Ce3 Ce 0.78510 0.78407 0.00011 1.00000
  Ce4 Ce 0.71490 0.28407 0.49989 1.00000
  Ce5 Ce 0.78504 0.21589 0.00008 1.00000
  Ce6 Ce 0.50032 0.49992 0.23277 1.00000
  Ce7 Ce 0.00032 0.00008 0.73277 1.00000
  Ce8 Ce 0.28504 0.28411 0.50008 1.00000
  Ce9 Ce 0.21490 0.21593 0.99989 1.00000
  Ce10 Ce 0.28510 0.71593 0.50011 1.00000
  Ce11 Ce 0.21496 0.78411 0.99992 1.00000
  Ce12 Ce 0.49968 0.50008 0.76723 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.99971 0.50008 0.74977 1.00000
  Bi2 Bi 0.50029 0.00008 0.75023 1.00000
  Bi3 Bi 0.49971 0.99992 0.24977 1.00000
  Bi4 Bi 0.00029 0.49992 0.25023 1.00000
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