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SrTl

Alexandria ALEX

Alex-ID: agm005448449 · Space group: Imm2 (#44)

Basic Information

Formula
SrTl
Alex-ID
agm005448449
Elements
2
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
221.24
ų
Cell a
7.6634
Å
Cell b
7.6634
Å
Cell c
7.6634
Å
α angle
142.20
°
β angle
125.43
°
γ angle
68.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl
Sr
3.00 · 50.0%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
-0.3067
eV/atom
Corrected total energy
-14.0075
eV
Raw total energy
-14.0075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_64_spg8

Decomposition

SrTl

Computed at

2023-03-22 22:25:58.548536

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: agm005448449).

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 agm005448449
data_agm005448449
_cell_length_a     7.66341
_cell_length_b     7.66341
_cell_length_c     7.66341
_cell_angle_alpha  142.19996
_cell_angle_beta   125.42596
_cell_angle_gamma  68.29641
_cell_volume       221.24095
_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 0.73119 0.81093 0.92026 1.00000
  Sr2 Sr 0.21244 0.50000 0.71244 1.00000
  Sr3 Sr 0.10933 0.18907 0.92026 1.00000
  Tl1 Tl 0.57818 0.12655 0.45163 1.00000
  Tl2 Tl 0.32508 0.87345 0.45163 1.00000
  Tl3 Tl 0.70886 0.50000 0.20886 1.00000
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