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Ce4HoEr3Bi8

Alexandria ALEX

Alex-ID: agm045482913 · Space group: R-3m (#166)

Basic Information

Formula
Ce4HoEr3Bi8
Alex-ID
agm045482913
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
524.94
ų
Cell a
9.0489
Å
Cell b
9.0489
Å
Cell c
9.0489
Å
α angle
60.09
°
β angle
60.09
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4HoEr3Bi8
Ce
4.00 · 25.0%
Ho
1.00 · 6.3%
Er
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.8058
eV/atom
Corrected total energy
-85.9431
eV
Raw total energy
-85.9431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
27.5391
Total magnetisation
3.4355
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

HoEr3Bi4 CeBi

Computed at

2024-10-26 13:57:41.840847

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: agm045482913).

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 agm045482913
data_agm045482913
_cell_length_a     9.04886
_cell_length_b     9.04886
_cell_length_c     9.04886
_cell_angle_alpha  60.08576
_cell_angle_beta   60.08576
_cell_angle_gamma  60.08576
_cell_volume       524.94062
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.75267 0.25340 0.75267 1.00000
  Bi2 Bi 0.75267 0.75267 0.25340 1.00000
  Bi3 Bi 0.74696 0.74696 0.74696 1.00000
  Bi4 Bi 0.25340 0.75267 0.75267 1.00000
  Bi5 Bi 0.74660 0.24733 0.24733 1.00000
  Bi6 Bi 0.25304 0.25304 0.25304 1.00000
  Bi7 Bi 0.24733 0.24733 0.74660 1.00000
  Bi8 Bi 0.24733 0.74660 0.24733 1.00000
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