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Ce(InBi2)2

Alexandria ALEX

Alex-ID: agm005993723 · Space group: Cmmm (#65)

Basic Information

Formula
Ce(InBi2)2
Alex-ID
agm005993723
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
221.33
ų
Cell a
4.7322
Å
Cell b
6.8398
Å
Cell c
6.8398
Å
α angle
91.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(InBi2)2
Bi
4.00 · 57.1%
Ce
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.2215
eV/atom
Corrected total energy
-28.5478
eV
Raw total energy
-28.5478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.4233
Total magnetisation
0.7670
μB

Additional Information

Prototype ID

AB2C4_2492_spg65

Decomposition

CeInBi2 Bi In

Computed at

2023-09-29 06:30:04

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: agm005993723).

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 agm005993723
data_agm005993723
_cell_length_a     4.73220
_cell_length_b     6.83977
_cell_length_c     6.83977
_cell_angle_alpha  91.23231
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.33258
_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 0.76712 0.76712 1.00000
  Bi2 Bi 0.00000 0.23288 0.23288 1.00000
  Bi3 Bi 0.50000 0.00000 0.50000 1.00000
  Bi4 Bi 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.75958 0.24042 1.00000
  In2 In 0.00000 0.24042 0.75958 1.00000
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