Navigation

HEAS Data Platform · Materials Science Database

La3Ce2TmBi6

Alexandria ALEX

Alex-ID: agm034876589 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce2TmBi6
Alex-ID
agm034876589
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.54
ų
Cell a
8.0135
Å
Cell b
8.0135
Å
Cell c
8.0227
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce2TmBi6
La
3.00 · 25.0%
Ce
2.00 · 16.7%
Tm
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.9189
eV/atom
Corrected total energy
-65.4346
eV
Raw total energy
-65.4346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
13.1794
Total magnetisation
1.6240
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La2CeBi3 CeTmBi2 La4CeBi5

Computed at

2025-01-18 10:27:47

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: agm034876589).

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 agm034876589
data_agm034876589
_cell_length_a     8.01347
_cell_length_b     8.01347
_cell_length_c     8.02269
_cell_angle_alpha  80.40287
_cell_angle_beta   99.59713
_cell_angle_gamma  59.98179
_cell_volume       420.53644
_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 0.16858 0.16858 0.00000 1.00000
  La2 La 0.83142 0.83142 0.00000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.33397 0.33397 0.50000 1.00000
  Ce2 Ce 0.66603 0.66603 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.40819 0.92046 0.73921 1.00000
  Bi2 Bi 0.24768 0.75232 0.25818 1.00000
  Bi3 Bi 0.59181 0.07954 0.26079 1.00000
  Bi4 Bi 0.07954 0.59181 0.73921 1.00000
  Bi5 Bi 0.75232 0.24768 0.74182 1.00000
  Bi6 Bi 0.92046 0.40819 0.26079 1.00000
Get direct link