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La4TbTl3

Alexandria ALEX

Alex-ID: agm005963658 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4TbTl3
Alex-ID
agm005963658
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.96
ų
Cell a
5.6261
Å
Cell b
5.6261
Å
Cell c
10.0242
Å
α angle
73.70
°
β angle
73.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbTl3
Tl
3.00 · 37.5%
Tb
1.00 · 12.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.2685
eV/atom
Corrected total energy
-33.5886
eV
Raw total energy
-33.5886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1427
Total magnetisation
1.1684
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

La2Tb3Tl4 La5Tl3 Tb

Computed at

2023-09-28 07:45:12.841624

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: agm005963658).

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 agm005963658
data_agm005963658
_cell_length_a     5.62615
_cell_length_b     5.62615
_cell_length_c     10.02416
_cell_angle_alpha  73.70222
_cell_angle_beta   73.70222
_cell_angle_gamma  60.00000
_cell_volume       259.96297
_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
  Tl1 Tl 0.26399 0.26399 0.20801 1.00000
  Tl2 Tl 0.73601 0.73601 0.79199 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  La1 La 0.86632 0.86632 0.40103 1.00000
  La2 La 0.38529 0.38529 0.84413 1.00000
  La3 La 0.13368 0.13368 0.59897 1.00000
  La4 La 0.61471 0.61471 0.15587 1.00000
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