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Ce6Bi2H

Alexandria ALEX

Alex-ID: agm097183355 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce6Bi2H
Alex-ID
agm097183355
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.03
ų
Cell a
4.8659
Å
Cell b
4.8659
Å
Cell c
9.6309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Bi2H
Ce
6.00 · 66.7%
Bi
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.4508
eV/atom
Corrected total energy
-50.6619
eV
Raw total energy
-50.6619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
21.1112
Total magnetisation
5.9801
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Ce2BiH2 Ce3Bi CeH2

Computed at

2025-04-06 23:57:34

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: agm097183355).

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 agm097183355
data_agm097183355
_cell_length_a     4.86589
_cell_length_b     4.86589
_cell_length_c     9.63089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.02954
_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 0.50000 0.50000 0.75872 1.00000
  Ce2 Ce 0.50000 0.50000 0.24128 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Ce4 Ce 0.50000 0.00000 0.00000 1.00000
  Ce5 Ce 0.00000 0.50000 0.50000 1.00000
  Ce6 Ce 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.75030 1.00000
  Bi2 Bi 0.00000 0.00000 0.24970 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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