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Ce2YHoBi4

Alexandria ALEX

Alex-ID: agm039028016 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Ce2YHoBi4
Alex-ID
agm039028016
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
264.44
ų
Cell a
7.8565
Å
Cell b
7.8565
Å
Cell c
7.8565
Å
α angle
131.75
°
β angle
131.75
°
γ angle
70.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YHoBi4
Ce
2.00 · 25.0%
Y
1.00 · 12.5%
Ho
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.8236
eV/atom
Corrected total energy
-45.0217
eV
Raw total energy
-45.0217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
13.0246
Total magnetisation
1.6641
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

CeYBi2 YHo3Bi4 CeBi

Computed at

2025-07-01 14:06:18

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: agm039028016).

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 agm039028016
data_agm039028016
_cell_length_a     7.85653
_cell_length_b     7.85653
_cell_length_c     7.85653
_cell_angle_alpha  131.74945
_cell_angle_beta   131.74945
_cell_angle_gamma  70.62503
_cell_volume       264.44097
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.99750 0.49750 0.50000 1.00000
  Bi2 Bi 0.50250 0.00250 0.50000 1.00000
  Bi3 Bi 0.74817 0.74817 0.00000 1.00000
  Bi4 Bi 0.25183 0.25183 0.00000 1.00000
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