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TlGaSn3

Alexandria ALEX

Alex-ID: agm005844575 · Space group: C2/m (#12)

Basic Information

Formula
TlGaSn3
Alex-ID
agm005844575
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.32
ų
Cell a
4.8251
Å
Cell b
8.2336
Å
Cell c
7.5185
Å
α angle
95.74
°
β angle
108.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGaSn3
Tl
2.00 · 20.0%
Ga
2.00 · 20.0%
Sn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
0.0474
eV/atom
Corrected total energy
-34.3341
eV
Raw total energy
-34.3341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
4.4162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7480_spg2

Decomposition

Sn Ga Tl17Sn12

Computed at

2023-07-04 02:14:56.649501

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: agm005844575).

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 agm005844575
data_agm005844575
_cell_length_a     4.82510
_cell_length_b     8.23361
_cell_length_c     7.51849
_cell_angle_alpha  95.73567
_cell_angle_beta   108.71630
_cell_angle_gamma  90.00000
_cell_volume       281.31986
_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
  Tl1 Tl 0.35241 0.00408 0.70481 1.00000
  Tl2 Tl 0.64759 0.99592 0.29519 1.00000
  Ga1 Ga 0.21264 0.29696 0.42527 1.00000
  Ga2 Ga 0.78736 0.70304 0.57473 1.00000
  Sn1 Sn 0.98851 0.81577 0.97702 1.00000
  Sn2 Sn 0.01149 0.18423 0.02298 1.00000
  Sn3 Sn 0.59060 0.41306 0.18120 1.00000
  Sn4 Sn 0.40940 0.58694 0.81880 1.00000
  Sn5 Sn 0.82559 0.34714 0.65118 1.00000
  Sn6 Sn 0.17441 0.65286 0.34882 1.00000
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