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Ce4YBi5

Alexandria ALEX

Alex-ID: agm006089151 · Space group: Immm (#71)

Basic Information

Formula
Ce4YBi5
Alex-ID
agm006089151
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.71
ų
Cell a
4.5803
Å
Cell b
6.4800
Å
Cell c
12.1139
Å
α angle
105.51
°
β angle
100.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4YBi5
Ce
4.00 · 40.0%
Y
1.00 · 10.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.8105
eV/atom
Corrected total energy
-57.7087
eV
Raw total energy
-57.7087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
25.6088
Total magnetisation
3.5986
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

CeYBi2 CeBi

Computed at

2023-10-19 16:03:39

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: agm006089151).

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 agm006089151
data_agm006089151
_cell_length_a     4.58029
_cell_length_b     6.47999
_cell_length_c     12.11391
_cell_angle_alpha  105.51323
_cell_angle_beta   100.89740
_cell_angle_gamma  90.00000
_cell_volume       339.71174
_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 0.40039 0.40039 0.80078 1.00000
  Ce2 Ce 0.80156 0.80156 0.60312 1.00000
  Ce3 Ce 0.19844 0.19844 0.39688 1.00000
  Ce4 Ce 0.59961 0.59961 0.19922 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.59765 0.09765 0.19529 1.00000
  Bi2 Bi 0.79969 0.29969 0.59939 1.00000
  Bi3 Bi 0.20031 0.70031 0.40061 1.00000
  Bi4 Bi 0.00000 0.50000 0.00000 1.00000
  Bi5 Bi 0.40235 0.90235 0.80471 1.00000
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