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Sr4Tl

Alexandria ALEX

Alex-ID: agm005409751 · Space group: I4/m (#87)

Basic Information

Formula
Sr4Tl
Alex-ID
agm005409751
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
223.76
ų
Cell a
6.9082
Å
Cell b
6.9082
Å
Cell c
6.9082
Å
α angle
99.51
°
β angle
99.51
°
γ angle
132.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Tl
Sr
4.00 · 80.0%
Tl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-0.0474
eV/atom
Corrected total energy
-9.3615
eV
Raw total energy
-9.3615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6519
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Sr8Tl3 Sr

Computed at

2023-03-17 21:29:53.308663

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: agm005409751).

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 agm005409751
data_agm005409751
_cell_length_a     6.90817
_cell_length_b     6.90817
_cell_length_c     6.90817
_cell_angle_alpha  99.51473
_cell_angle_beta   99.51473
_cell_angle_gamma  132.02061
_cell_volume       223.76216
_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 0.79115 0.39432 0.18548 1.00000
  Sr2 Sr 0.39432 0.20885 0.60317 1.00000
  Sr3 Sr 0.20885 0.60568 0.81452 1.00000
  Sr4 Sr 0.60568 0.79115 0.39683 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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