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Sr4Tl

Alexandria ALEX

Alex-ID: agm005409875 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Tl
Alex-ID
agm005409875
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
250.26
ų
Cell a
11.1387
Å
Cell b
11.1387
Å
Cell c
11.1387
Å
α angle
154.80
°
β angle
154.80
°
γ angle
35.94
°

Composition

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

Energy & Stability

Energy above hull
0.3865
eV/atom
Formation energy
0.1928
eV/atom
Corrected total energy
-8.1603
eV
Raw total energy
-8.1603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8078
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Sr8Tl3 Sr

Computed at

2023-03-17 21:32:47.862237

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: agm005409875).

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 agm005409875
data_agm005409875
_cell_length_a     11.13865
_cell_length_b     11.13865
_cell_length_c     11.13865
_cell_angle_alpha  154.79771
_cell_angle_beta   154.79771
_cell_angle_gamma  35.94117
_cell_volume       250.26357
_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 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Sr3 Sr 0.58728 0.58728 0.00000 1.00000
  Sr4 Sr 0.41272 0.41272 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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