Navigation

HEAS Data Platform · Materials Science Database

Sr6Tl2Au

Alexandria ALEX

Alex-ID: agm097427240 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr6Tl2Au
Alex-ID
agm097427240
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
389.43
ų
Cell a
5.9596
Å
Cell b
5.9596
Å
Cell c
10.9647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Tl2Au
Sr
6.00 · 66.7%
Tl
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
-0.2164
eV/atom
Corrected total energy
-20.0946
eV
Raw total energy
-20.0946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3913
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_6276_spg12

Decomposition

Sr2Tl Sr8Tl3 Sr5TlAu2

Computed at

2025-04-07 06:20:08

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: agm097427240).

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 agm097427240
data_agm097427240
_cell_length_a     5.95958
_cell_length_b     5.95958
_cell_length_c     10.96469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.42861
_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
  Sr1 Sr 0.50000 0.50000 0.72807 1.00000
  Sr2 Sr 0.50000 0.50000 0.27193 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.00000 0.50000 0.50000 1.00000
  Sr5 Sr 0.50000 0.00000 0.00000 1.00000
  Sr6 Sr 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.71448 1.00000
  Tl2 Tl 0.00000 0.00000 0.28552 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
Get direct link