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Sr3(TlAu)4

Alexandria ALEX

Alex-ID: agm005696647 · Space group: Immm (#71)

Basic Information

Formula
Sr3(TlAu)4
Alex-ID
agm005696647
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.07
ų
Cell a
4.1681
Å
Cell b
4.8690
Å
Cell c
15.7104
Å
α angle
80.96
°
β angle
82.43
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(TlAu)4
Sr
3.00 · 27.3%
Tl
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.4523
eV/atom
Corrected total energy
-32.6184
eV
Raw total energy
-32.6184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
7.0025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_125_spg71

Decomposition

SrTlAu SrAu2 Tl

Computed at

2023-07-02 01:56:06.376050

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: agm005696647).

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 agm005696647
data_agm005696647
_cell_length_a     4.16814
_cell_length_b     4.86899
_cell_length_c     15.71038
_cell_angle_alpha  80.95996
_cell_angle_beta   82.42923
_cell_angle_gamma  89.96412
_cell_volume       312.06596
_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 0.14431 0.64618 0.71137 1.00000
  Sr2 Sr 0.85572 0.35385 0.28863 1.00000
  Sr3 Sr 0.00001 0.00001 1.00000 1.00000
  Tl1 Tl 0.59402 0.09384 0.81450 1.00000
  Tl2 Tl 0.25658 0.25572 0.48789 1.00000
  Tl3 Tl 0.74344 0.74431 0.51211 1.00000
  Tl4 Tl 0.40601 0.90618 0.18550 1.00000
  Au1 Au 0.54659 0.54608 0.90868 1.00000
  Au2 Au 0.45344 0.45394 0.09132 1.00000
  Au3 Au 0.31499 0.81447 0.36851 1.00000
  Au4 Au 0.68504 0.18556 0.63149 1.00000
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