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Sr3(AlTl2)2

Alexandria ALEX

Alex-ID: agm005656692 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(AlTl2)2
Alex-ID
agm005656692
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.37
ų
Cell a
5.0031
Å
Cell b
6.5306
Å
Cell c
9.6118
Å
α angle
108.00
°
β angle
90.00
°
γ angle
112.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(AlTl2)2
Sr
3.00 · 33.3%
Al
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.2580
eV/atom
Corrected total energy
-24.3469
eV
Raw total energy
-24.3469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
4.5428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

SrTl2 SrAl4 SrTl

Computed at

2023-06-26 17:11:37.435987

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: agm005656692).

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 agm005656692
data_agm005656692
_cell_length_a     5.00311
_cell_length_b     6.53063
_cell_length_c     9.61177
_cell_angle_alpha  108.00438
_cell_angle_beta   90.00000
_cell_angle_gamma  112.52274
_cell_volume       273.37432
_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 0.63870 0.27741 0.68339 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.36130 0.72259 0.31661 1.00000
  Al1 Al 0.66056 0.32112 0.32196 1.00000
  Al2 Al 0.33944 0.67888 0.67804 1.00000
  Tl1 Tl 0.69787 0.39574 0.04850 1.00000
  Tl2 Tl 0.30213 0.60426 0.95150 1.00000
  Tl3 Tl 0.89995 0.79989 0.57868 1.00000
  Tl4 Tl 0.10005 0.20011 0.42132 1.00000
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