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Ce6Si2Bi

Alexandria ALEX

Alex-ID: agm005696446 · Space group: Immm (#71)

Basic Information

Formula
Ce6Si2Bi
Alex-ID
agm005696446
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
480.49
ų
Cell a
8.5722
Å
Cell b
8.5722
Å
Cell c
8.5722
Å
α angle
103.42
°
β angle
111.01
°
γ angle
114.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Si2Bi
Ce
12.00 · 66.7%
Si
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.4380
eV/atom
Corrected total energy
-108.5451
eV
Raw total energy
-108.5451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
57.9559
Total magnetisation
11.1723
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Ce5Si3 Ce5SiBi3 Ce

Computed at

2023-07-09 14:08:14.503323

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: agm005696446).

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 agm005696446
data_agm005696446
_cell_length_a     8.57220
_cell_length_b     8.57220
_cell_length_c     8.57220
_cell_angle_alpha  103.41895
_cell_angle_beta   111.01253
_cell_angle_gamma  114.16454
_cell_volume       480.49425
_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 0.48830 0.28194 0.20635 1.00000
  Ce2 Ce 0.51170 0.71806 0.79365 1.00000
  Ce3 Ce 0.92441 0.71806 0.20635 1.00000
  Ce4 Ce 0.07559 0.28194 0.79365 1.00000
  Ce5 Ce 0.22302 0.75183 0.97485 1.00000
  Ce6 Ce 0.77698 0.24817 0.02515 1.00000
  Ce7 Ce 0.77698 0.75183 0.52880 1.00000
  Ce8 Ce 0.22302 0.24817 0.47120 1.00000
  Ce9 Ce 0.28519 0.97411 0.68891 1.00000
  Ce10 Ce 0.71481 0.02589 0.31109 1.00000
  Ce11 Ce 0.71481 0.40372 0.68891 1.00000
  Ce12 Ce 0.28519 0.59628 0.31109 1.00000
  Si1 Si 0.50000 0.38837 0.88837 1.00000
  Si2 Si 0.50000 0.61163 0.11163 1.00000
  Si3 Si 0.37738 1.00000 0.37738 1.00000
  Si4 Si 0.62262 0.00000 0.62262 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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