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La(Tm3Sn4)2

Alexandria ALEX

Alex-ID: agm072199403 · Space group: R-3 (#148)

Basic Information

Formula
La(Tm3Sn4)2
Alex-ID
agm072199403
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
427.99
ų
Cell a
8.0105
Å
Cell b
8.0105
Å
Cell c
8.0105
Å
α angle
68.40
°
β angle
68.40
°
γ angle
68.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Tm3Sn4)2
La
1.00 · 6.7%
Tm
6.00 · 40.0%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1558
eV/atom
Formation energy
-0.5183
eV/atom
Corrected total energy
-71.5542
eV
Raw total energy
-71.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9327
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Tm11Sn10 TmSn2 La2Sn5

Computed at

2024-10-07 07:56:52.257948

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: agm072199403).

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 agm072199403
data_agm072199403
_cell_length_a     8.01047
_cell_length_b     8.01047
_cell_length_c     8.01047
_cell_angle_alpha  68.40340
_cell_angle_beta   68.40340
_cell_angle_gamma  68.40340
_cell_volume       427.99147
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.82787 0.59093 0.34228 1.00000
  Tm2 Tm 0.59093 0.34228 0.82787 1.00000
  Tm3 Tm 0.34228 0.82787 0.59093 1.00000
  Tm4 Tm 0.17213 0.40907 0.65772 1.00000
  Tm5 Tm 0.40907 0.65772 0.17213 1.00000
  Tm6 Tm 0.65772 0.17213 0.40907 1.00000
  Sn1 Sn 0.71029 0.71029 0.71029 1.00000
  Sn2 Sn 0.28971 0.28971 0.28971 1.00000
  Sn3 Sn 0.17168 0.57086 0.96362 1.00000
  Sn4 Sn 0.57086 0.96362 0.17168 1.00000
  Sn5 Sn 0.96362 0.17168 0.57086 1.00000
  Sn6 Sn 0.82832 0.42914 0.03638 1.00000
  Sn7 Sn 0.42914 0.03638 0.82832 1.00000
  Sn8 Sn 0.03638 0.82832 0.42914 1.00000
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