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La4TbCe3Bi8

Alexandria ALEX

Alex-ID: agm044878029 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4TbCe3Bi8
Alex-ID
agm044878029
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
565.84
ų
Cell a
9.2869
Å
Cell b
9.2869
Å
Cell c
9.2869
Å
α angle
59.96
°
β angle
59.96
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbCe3Bi8
La
4.00 · 25.0%
Tb
1.00 · 6.3%
Ce
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.9344
eV/atom
Corrected total energy
-88.1424
eV
Raw total energy
-88.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
20.2136
Total magnetisation
2.4586
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

La2CeBi3 TbCeBi2

Computed at

2024-11-07 20:47:11.873721

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: agm044878029).

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 agm044878029
data_agm044878029
_cell_length_a     9.28694
_cell_length_b     9.28694
_cell_length_c     9.28694
_cell_angle_alpha  59.95886
_cell_angle_beta   59.95886
_cell_angle_gamma  59.95886
_cell_volume       565.84492
_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 0.50000 0.00000 0.00000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.00000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.75391 0.25075 0.75391 1.00000
  Bi2 Bi 0.75391 0.75391 0.25075 1.00000
  Bi3 Bi 0.74776 0.74776 0.74776 1.00000
  Bi4 Bi 0.25075 0.75391 0.75391 1.00000
  Bi5 Bi 0.74925 0.24609 0.24609 1.00000
  Bi6 Bi 0.25224 0.25224 0.25224 1.00000
  Bi7 Bi 0.24609 0.24609 0.74925 1.00000
  Bi8 Bi 0.24609 0.74925 0.24609 1.00000
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