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Ce6In5Bi

Alexandria ALEX

Alex-ID: agm006115576 · Space group: Immm (#71)

Basic Information

Formula
Ce6In5Bi
Alex-ID
agm006115576
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
334.20
ų
Cell a
4.8770
Å
Cell b
9.0279
Å
Cell c
9.0279
Å
α angle
108.53
°
β angle
105.66
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6In5Bi
Bi
1.00 · 8.3%
Ce
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.3846
eV/atom
Corrected total energy
-57.9474
eV
Raw total energy
-57.9474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
34.2283
Total magnetisation
6.5475
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

CeIn CeBi

Computed at

2023-08-28 01:44:17.202357

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: agm006115576).

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 agm006115576
data_agm006115576
_cell_length_a     4.87699
_cell_length_b     9.02786
_cell_length_c     9.02786
_cell_angle_alpha  108.52888
_cell_angle_beta   105.66275
_cell_angle_gamma  105.66274
_cell_volume       334.19981
_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
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.24923 0.08235 0.41613 1.00000
  Ce2 Ce 0.75077 0.58387 0.91765 1.00000
  Ce3 Ce 0.74929 0.24924 0.24924 1.00000
  Ce4 Ce 0.25071 0.75076 0.75076 1.00000
  Ce5 Ce 0.24923 0.41613 0.08235 1.00000
  Ce6 Ce 0.75077 0.91765 0.58387 1.00000
  In1 In 0.50000 0.17536 0.82464 1.00000
  In2 In 0.00000 0.33422 0.66578 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 1.00000 0.66578 0.33422 1.00000
  In5 In 0.50000 0.82464 0.17536 1.00000
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