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TlSnAs

Alexandria ALEX

Alex-ID: agm002067775 · Space group: C2/m (#12)

Basic Information

Formula
TlSnAs
Alex-ID
agm002067775
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.00
ų
Cell a
4.1959
Å
Cell b
6.7853
Å
Cell c
7.1272
Å
α angle
101.31
°
β angle
107.27
°
γ angle
107.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnAs
As
2.00 · 33.3%
Tl
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.0472
eV/atom
Corrected total energy
-22.3206
eV
Raw total energy
-22.3206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2120
eV
DOS at Fermi level
1.4637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3102_spg1

Decomposition

Tl(SnAs)2 Tl

Computed at

2021-09-25 12:12:20

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: agm002067775).

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 agm002067775
data_agm002067775
_cell_length_a     4.19590
_cell_length_b     6.78529
_cell_length_c     7.12718
_cell_angle_alpha  101.31158
_cell_angle_beta   107.27239
_cell_angle_gamma  107.84356
_cell_volume       174.99867
_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
  As1 As 0.47606 0.21699 0.23305 1.00000
  As2 As 0.52394 0.78301 0.76695 1.00000
  Tl1 Tl 0.81261 0.71863 0.40747 1.00000
  Tl2 Tl 0.18739 0.28137 0.59253 1.00000
  Sn1 Sn 0.13954 0.75556 0.02350 1.00000
  Sn2 Sn 0.86046 0.24444 0.97650 1.00000
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