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La5SmTl2In

Alexandria ALEX

Alex-ID: agm005176904 · Space group: I4/mcm (#140)

Basic Information

Formula
La5SmTl2In
Alex-ID
agm005176904
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
586.59
ų
Cell a
8.9972
Å
Cell b
8.9972
Å
Cell c
9.6429
Å
α angle
117.81
°
β angle
117.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5SmTl2In
La
10.00 · 55.6%
Sm
2.00 · 11.1%
Tl
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-0.1352
eV/atom
Corrected total energy
-76.1598
eV
Raw total energy
-76.1598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

LaSm5In2 La3In La5Tl3 La4SmIn3

Computed at

2023-01-07 22:55:11.874243

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: agm005176904).

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 agm005176904
data_agm005176904
_cell_length_a     8.99718
_cell_length_b     8.99718
_cell_length_c     9.64289
_cell_angle_alpha  117.80856
_cell_angle_beta   117.80856
_cell_angle_gamma  90.00000
_cell_volume       586.59207
_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 0.93697 0.43697 0.27896 1.00000
  La2 La 0.65801 0.15801 0.72104 1.00000
  La3 La 0.06303 0.56303 0.72104 1.00000
  La4 La 0.15801 0.06303 0.72104 1.00000
  La5 La 0.56303 0.65801 0.72104 1.00000
  La6 La 0.84199 0.93697 0.27896 1.00000
  La7 La 0.43697 0.34199 0.27896 1.00000
  La8 La 0.34199 0.84199 0.27896 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.11194 0.38806 0.00000 1.00000
  Tl2 Tl 0.61194 0.11194 1.00000 1.00000
  Tl3 Tl 0.38806 0.88806 0.00000 1.00000
  Tl4 Tl 0.88806 0.61194 0.00000 1.00000
  In1 In 0.25000 0.25000 0.50000 1.00000
  In2 In 0.75000 0.75000 0.50000 1.00000
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