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La4Tb5Tl

Alexandria ALEX

Alex-ID: agm006121024 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Tb5Tl
Alex-ID
agm006121024
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
328.98
ų
Cell a
4.2056
Å
Cell b
4.2056
Å
Cell c
18.6000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb5Tl
La
4.00 · 40.0%
Tb
5.00 · 50.0%
Tl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-45.0525
eV
Raw total energy
-45.0525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8917
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

LaTb7 La3Tb5 La3Tl

Computed at

2023-10-11 06:21:54

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: agm006121024).

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 agm006121024
data_agm006121024
_cell_length_a     4.20560
_cell_length_b     4.20560
_cell_length_c     18.59999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.98004
_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 0.00000 0.00000 0.19394 1.00000
  La2 La 0.00000 0.00000 0.39557 1.00000
  La3 La 0.00000 0.00000 0.60443 1.00000
  La4 La 0.00000 0.00000 0.80606 1.00000
  Tb1 Tb 0.50000 0.50000 0.08626 1.00000
  Tb2 Tb 0.50000 0.50000 0.28941 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.50000 0.50000 0.71059 1.00000
  Tb5 Tb 0.50000 0.50000 0.91374 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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