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TlSnAu

Alexandria ALEX

Alex-ID: agm003147136 · Space group: Cmcm (#63)

Basic Information

Formula
TlSnAu
Alex-ID
agm003147136
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
163.51
ų
Cell a
4.4224
Å
Cell b
6.7821
Å
Cell c
8.8562
Å
α angle
126.45
°
β angle
104.22
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnAu
Tl
2.00 · 33.3%
Au
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-19.7389
eV
Raw total energy
-19.7389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1097
eV
DOS at Fermi level
2.3275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

SnAu Tl

Computed at

2015-04-30 22:33:42

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: agm003147136).

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 agm003147136
data_agm003147136
_cell_length_a     4.42240
_cell_length_b     6.78209
_cell_length_c     8.85618
_cell_angle_alpha  126.45026
_cell_angle_beta   104.22149
_cell_angle_gamma  109.42682
_cell_volume       163.51399
_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 0.80740 0.27628 0.84245 1.00000
  Tl2 Tl 0.71773 0.60968 0.33761 1.00000
  Au1 Au 0.26275 0.44292 0.59009 1.00000
  Au2 Au 0.76265 0.94281 0.08999 1.00000
  Sn1 Sn 0.43005 0.02932 0.34135 1.00000
  Sn2 Sn 0.09544 0.85659 0.83874 1.00000
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