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La4CeTm3Bi8

Alexandria ALEX

Alex-ID: agm045579552 · Space group: R-3m (#166)

Basic Information

Formula
La4CeTm3Bi8
Alex-ID
agm045579552
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
548.40
ų
Cell a
9.1784
Å
Cell b
9.1784
Å
Cell c
9.1784
Å
α angle
60.13
°
β angle
60.13
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4CeTm3Bi8
La
4.00 · 25.0%
Ce
1.00 · 6.3%
Tm
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.9150
eV/atom
Corrected total energy
-84.7463
eV
Raw total energy
-84.7463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8692
Total magnetisation
0.7028
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

La4CeBi5 TmBi

Computed at

2024-12-05 09:47:22

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: agm045579552).

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 agm045579552
data_agm045579552
_cell_length_a     9.17841
_cell_length_b     9.17841
_cell_length_c     9.17841
_cell_angle_alpha  60.13355
_cell_angle_beta   60.13355
_cell_angle_gamma  60.13355
_cell_volume       548.40229
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74172 0.24752 0.24752 1.00000
  Bi2 Bi 0.24752 0.74172 0.24752 1.00000
  Bi3 Bi 0.25530 0.25530 0.25530 1.00000
  Bi4 Bi 0.24752 0.24752 0.74172 1.00000
  Bi5 Bi 0.75248 0.75248 0.25828 1.00000
  Bi6 Bi 0.74470 0.74470 0.74470 1.00000
  Bi7 Bi 0.75248 0.25828 0.75248 1.00000
  Bi8 Bi 0.25828 0.75248 0.75248 1.00000
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