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La12Tl2Sn5

Alexandria ALEX

Alex-ID: agm003369801 · Space group: C2/m (#12)

Basic Information

Formula
La12Tl2Sn5
Alex-ID
agm003369801
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
703.34
ų
Cell a
7.5337
Å
Cell b
9.6399
Å
Cell c
10.7566
Å
α angle
101.04
°
β angle
90.00
°
γ angle
113.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Tl2Sn5
La
12.00 · 63.2%
Tl
2.00 · 10.5%
Sn
5.00 · 26.3%

Energy & Stability

Energy above hull
0.2185
eV/atom
Formation energy
-0.3789
eV/atom
Corrected total energy
-91.0755
eV
Raw total energy
-91.0754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
17.5036
Total magnetisation
1.6900
μB

Additional Information

Prototype ID

A2B5C12_49_spg12

Decomposition

La3Sn La5Tl3 La5Sn3

Computed at

2022-02-08 13:17:34.175634

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: agm003369801).

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 agm003369801
data_agm003369801
_cell_length_a     7.53366
_cell_length_b     9.63993
_cell_length_c     10.75660
_cell_angle_alpha  101.04322
_cell_angle_beta   90.00000
_cell_angle_gamma  113.00136
_cell_volume       703.33733
_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 0.90099 0.80198 0.21124 1.00000
  La2 La 0.07882 0.63394 0.92144 1.00000
  La3 La 0.55512 0.63394 0.92144 1.00000
  La4 La 0.12949 0.71393 0.46138 1.00000
  La5 La 0.58444 0.71393 0.46138 1.00000
  La6 La 0.48416 0.96832 0.76937 1.00000
  La7 La 0.51584 0.03168 0.23063 1.00000
  La8 La 0.87051 0.28607 0.53862 1.00000
  La9 La 0.41556 0.28607 0.53862 1.00000
  La10 La 0.92118 0.36606 0.07856 1.00000
  La11 La 0.44488 0.36606 0.07856 1.00000
  La12 La 0.09901 0.19802 0.78876 1.00000
  Tl1 Tl 0.79850 1.00000 0.00000 1.00000
  Tl2 Tl 0.20150 0.00000 0.00000 1.00000
  Sn1 Sn 0.28097 0.56194 0.66555 1.00000
  Sn2 Sn 0.33228 0.66457 0.19695 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.66772 0.33543 0.80305 1.00000
  Sn5 Sn 0.71903 0.43806 0.33445 1.00000
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