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Sr5CaTl6

Alexandria ALEX

Alex-ID: agm065171997 · Space group: Cmmm (#65)

Basic Information

Formula
Sr5CaTl6
Alex-ID
agm065171997
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
403.04
ų
Cell a
9.1771
Å
Cell b
9.1771
Å
Cell c
7.9872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5CaTl6
Sr
5.00 · 41.7%
Ca
1.00 · 8.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4305
eV/atom
Corrected total energy
-29.8129
eV
Raw total energy
-29.8129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
4.8771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

Sr5CaTl6

Computed at

2024-12-25 21:07:24

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: agm065171997).

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 agm065171997
data_agm065171997
_cell_length_a     9.17715
_cell_length_b     9.17715
_cell_length_c     7.98716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19062
_cell_volume       403.03876
_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 0.83180 0.16820 0.50000 1.00000
  Sr2 Sr 0.16661 0.83339 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Sr4 Sr 0.83339 0.16661 0.00000 1.00000
  Sr5 Sr 0.16820 0.83180 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.66341 0.33659 0.24422 1.00000
  Tl2 Tl 0.66341 0.33659 0.75578 1.00000
  Tl3 Tl 0.00000 0.00000 0.76010 1.00000
  Tl4 Tl 0.00000 0.00000 0.23990 1.00000
  Tl5 Tl 0.33659 0.66341 0.24422 1.00000
  Tl6 Tl 0.33659 0.66341 0.75578 1.00000
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