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La6Sm2Tl

Alexandria ALEX

Alex-ID: agm005646030 · Space group: C2/c (#15)

Basic Information

Formula
La6Sm2Tl
Alex-ID
agm005646030
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
612.54
ų
Cell a
6.2884
Å
Cell b
6.2884
Å
Cell c
17.2067
Å
α angle
105.57
°
β angle
105.57
°
γ angle
98.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sm2Tl
La
12.00 · 66.7%
Sm
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-0.0152
eV/atom
Corrected total energy
-83.0290
eV
Raw total energy
-83.0290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1735_spg15

Decomposition

La5Sm LaSm La3Tl

Computed at

2023-07-08 11:47:38.814164

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: agm005646030).

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 agm005646030
data_agm005646030
_cell_length_a     6.28838
_cell_length_b     6.28838
_cell_length_c     17.20666
_cell_angle_alpha  105.56765
_cell_angle_beta   105.56766
_cell_angle_gamma  98.80936
_cell_volume       612.53841
_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 0.18181 0.35908 0.46694 1.00000
  La2 La 0.64092 0.81819 0.03306 1.00000
  La3 La 0.81819 0.64092 0.53306 1.00000
  La4 La 0.35908 0.18181 0.96694 1.00000
  La5 La 0.02158 0.64512 0.91507 1.00000
  La6 La 0.35488 0.97842 0.58493 1.00000
  La7 La 0.97842 0.35488 0.08493 1.00000
  La8 La 0.64512 0.02158 0.41507 1.00000
  La9 La 0.22990 0.94895 0.16147 1.00000
  La10 La 0.05105 0.77010 0.33853 1.00000
  La11 La 0.77010 0.05105 0.83853 1.00000
  La12 La 0.94895 0.22990 0.66147 1.00000
  Sm1 Sm 0.44349 0.41669 0.32355 1.00000
  Sm2 Sm 0.58331 0.55651 0.17645 1.00000
  Sm3 Sm 0.55651 0.58331 0.67645 1.00000
  Sm4 Sm 0.41669 0.44349 0.82355 1.00000
  Tl1 Tl 0.83285 0.16715 0.25000 1.00000
  Tl2 Tl 0.16715 0.83285 0.75000 1.00000
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