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Ce6Bi3Os

Alexandria ALEX

Alex-ID: agm003580862 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ce6Bi3Os
Alex-ID
agm003580862
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
604.01
ų
Cell a
6.0431
Å
Cell b
8.8192
Å
Cell c
11.3334
Å
α angle
90.00
°
β angle
89.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Bi3Os
Ce
12.00 · 60.0%
Bi
6.00 · 30.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
-0.4312
eV/atom
Corrected total energy
-125.5762
eV
Raw total energy
-125.5762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
64.6302
Total magnetisation
14.0514
μB

Additional Information

Prototype ID

AB3C6_295_spg58

Decomposition

Ce5Bi2Os CeBi

Computed at

2022-03-28 17:04:26.798920

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: agm003580862).

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 agm003580862
data_agm003580862
_cell_length_a     6.04310
_cell_length_b     8.81917
_cell_length_c     11.33337
_cell_angle_alpha  90.00000
_cell_angle_beta   89.74244
_cell_angle_gamma  90.00000
_cell_volume       604.00728
_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 0.58035 0.14116 0.94383 1.00000
  Ce2 Ce 0.55743 0.18557 0.55432 1.00000
  Ce3 Ce 0.61174 0.47562 0.27333 1.00000
  Ce4 Ce 0.38826 0.52438 0.72667 1.00000
  Ce5 Ce 0.44257 0.81443 0.44568 1.00000
  Ce6 Ce 0.41965 0.85884 0.05617 1.00000
  Ce7 Ce 0.08035 0.35884 0.44383 1.00000
  Ce8 Ce 0.05743 0.31443 0.05432 1.00000
  Ce9 Ce 0.11174 0.02438 0.77333 1.00000
  Ce10 Ce 0.88826 0.97562 0.22667 1.00000
  Ce11 Ce 0.94257 0.68557 0.94568 1.00000
  Ce12 Ce 0.91965 0.64116 0.55617 1.00000
  Bi1 Bi 0.60065 0.86452 0.74379 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.39935 0.13548 0.25621 1.00000
  Bi4 Bi 0.10065 0.63548 0.24379 1.00000
  Bi5 Bi 0.00000 0.00000 0.50000 1.00000
  Bi6 Bi 0.89935 0.36452 0.75621 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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