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LaSm3Tl4

Alexandria ALEX

Alex-ID: agm005963425 · Space group: P4/mmm (#123)

Basic Information

Formula
LaSm3Tl4
Alex-ID
agm005963425
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
472.56
ų
Cell a
5.5289
Å
Cell b
7.7290
Å
Cell c
11.0586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm3Tl4
Tl
8.00 · 50.0%
Sm
6.00 · 37.5%
La
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.3871
eV/atom
Corrected total energy
-63.3202
eV
Raw total energy
-63.3202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
12.2984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

LaSmTl2 SmTl

Computed at

2023-09-28 14:43:55.929208

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: agm005963425).

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 agm005963425
data_agm005963425
_cell_length_a     5.52886
_cell_length_b     7.72904
_cell_length_c     11.05856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.56294
_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 0.50000 0.75651 0.00000 1.00000
  Tl2 Tl 0.50000 0.75651 0.50000 1.00000
  Tl3 Tl 0.50000 0.24349 0.00000 1.00000
  Tl4 Tl 0.50000 0.24349 0.50000 1.00000
  Tl5 Tl 0.00001 0.75650 0.75000 1.00000
  Tl6 Tl 0.99999 0.75650 0.25000 1.00000
  Tl7 Tl 0.99999 0.24350 0.25000 1.00000
  Tl8 Tl 0.00001 0.24350 0.75000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.49999 0.00000 0.75000 1.00000
  Sm4 Sm 0.50001 0.00000 0.25000 1.00000
  Sm5 Sm 0.49998 0.50000 0.75000 1.00000
  Sm6 Sm 0.50002 0.50000 0.25000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
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