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CeEr3Bi4

Alexandria ALEX

Alex-ID: agm013104166 · Space group: I4/mmm (#139)

Basic Information

Formula
CeEr3Bi4
Alex-ID
agm013104166
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
255.58
ų
Cell a
7.7666
Å
Cell b
7.7666
Å
Cell c
7.7666
Å
α angle
131.73
°
β angle
131.73
°
γ angle
70.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr3Bi4
Ce
1.00 · 12.5%
Er
3.00 · 37.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.7978
eV/atom
Corrected total energy
-41.5290
eV
Raw total energy
-41.5290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.7755
Total magnetisation
0.7622
μB

Additional Information

Prototype ID

AB3C4_448_spg229

Decomposition

CeEr5Bi6 CeErBi2

Computed at

2025-02-22 23:58:04

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: agm013104166).

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 agm013104166
data_agm013104166
_cell_length_a     7.76661
_cell_length_b     7.76661
_cell_length_c     7.76661
_cell_angle_alpha  131.73358
_cell_angle_beta   131.73358
_cell_angle_gamma  70.65014
_cell_volume       255.58242
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.75000 0.25000 0.50000 1.00000
  Er2 Er 0.25000 0.75000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.25251 0.25251 0.00000 1.00000
  Bi4 Bi 0.74749 0.74749 0.00000 1.00000
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