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Sr4Tl2Au

Alexandria ALEX

Alex-ID: agm096541580 · Space group: P2/m (#10)

Basic Information

Formula
Sr4Tl2Au
Alex-ID
agm096541580
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
283.96
ų
Cell a
5.7036
Å
Cell b
5.3560
Å
Cell c
9.2957
Å
α angle
90.00
°
β angle
90.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Tl2Au
Sr
4.00 · 57.1%
Tl
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2161
eV/atom
Formation energy
-0.2825
eV/atom
Corrected total energy
-16.7457
eV
Raw total energy
-16.7457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9072
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_344_spg2

Decomposition

Sr5TlAu2 SrTl

Computed at

2025-04-11 12:44:45

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: agm096541580).

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 agm096541580
data_agm096541580
_cell_length_a     5.70356
_cell_length_b     5.35597
_cell_length_c     9.29568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.18580
_cell_angle_gamma  90.00000
_cell_volume       283.96379
_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 0.76814 0.50000 0.16895 1.00000
  Sr2 Sr 0.74945 0.00000 0.66629 1.00000
  Sr3 Sr 0.25055 0.00000 0.33371 1.00000
  Sr4 Sr 0.23186 0.50000 0.83105 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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