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La12Sm6Tl

Alexandria ALEX

Alex-ID: agm006111656 · Space group: R-3 (#148)

Basic Information

Formula
La12Sm6Tl
Alex-ID
agm006111656
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
646.70
ų
Cell a
9.4454
Å
Cell b
9.4454
Å
Cell c
9.4454
Å
α angle
109.55
°
β angle
109.55
°
γ angle
109.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Sm6Tl
La
12.00 · 63.2%
Sm
6.00 · 31.6%
Tl
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
0.0841
eV/atom
Corrected total energy
-88.2384
eV
Raw total energy
-88.2383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9846
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB6C12_242_spg148

Decomposition

La5Sm LaSm La3Tl

Computed at

2023-08-25 22:22:35.228256

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: agm006111656).

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 agm006111656
data_agm006111656
_cell_length_a     9.44542
_cell_length_b     9.44542
_cell_length_c     9.44542
_cell_angle_alpha  109.55386
_cell_angle_beta   109.55387
_cell_angle_gamma  109.55388
_cell_volume       646.70471
_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 0.50767 0.14649 0.65329 1.00000
  La2 La 0.14649 0.65329 0.50767 1.00000
  La3 La 0.65329 0.50767 0.14649 1.00000
  La4 La 0.49233 0.85351 0.34671 1.00000
  La5 La 0.85351 0.34671 0.49233 1.00000
  La6 La 0.34671 0.49233 0.85351 1.00000
  La7 La 0.27281 0.05578 0.81379 1.00000
  La8 La 0.18621 0.72719 0.94422 1.00000
  La9 La 0.94422 0.18621 0.72719 1.00000
  La10 La 0.72719 0.94422 0.18621 1.00000
  La11 La 0.81379 0.27281 0.05578 1.00000
  La12 La 0.05578 0.81379 0.27281 1.00000
  Sm1 Sm 0.19750 0.26739 0.44983 1.00000
  Sm2 Sm 0.73261 0.55017 0.80250 1.00000
  Sm3 Sm 0.55017 0.80250 0.73261 1.00000
  Sm4 Sm 0.80250 0.73261 0.55017 1.00000
  Sm5 Sm 0.26739 0.44983 0.19750 1.00000
  Sm6 Sm 0.44983 0.19750 0.26739 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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