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Sr2TlCd6

Alexandria ALEX

Alex-ID: agm005604282 · Space group: R-3m (#166)

Basic Information

Formula
Sr2TlCd6
Alex-ID
agm005604282
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.60
ų
Cell a
6.3374
Å
Cell b
6.3393
Å
Cell c
6.3393
Å
α angle
90.85
°
β angle
90.77
°
γ angle
90.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TlCd6
Sr
2.00 · 22.2%
Tl
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.2118
eV/atom
Corrected total energy
-13.1929
eV
Raw total energy
-13.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_670_spg12

Decomposition

SrTl5 SrTl2 Sr3Cd11

Computed at

2023-07-09 14:58:56.066454

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: agm005604282).

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 agm005604282
data_agm005604282
_cell_length_a     6.33736
_cell_length_b     6.33926
_cell_length_c     6.33926
_cell_angle_alpha  90.85164
_cell_angle_beta   90.76571
_cell_angle_gamma  90.76570
_cell_volume       254.60013
_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 0.67559 0.67474 0.67474 1.00000
  Sr2 Sr 0.32441 0.32526 0.32526 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.16756 0.50093 0.83387 1.00000
  Cd2 Cd 0.83244 0.16613 0.49907 1.00000
  Cd3 Cd 0.83244 0.49907 0.16613 1.00000
  Cd4 Cd 0.50000 0.16681 0.83319 1.00000
  Cd5 Cd 0.16756 0.83387 0.50093 1.00000
  Cd6 Cd 0.50000 0.83319 0.16681 1.00000
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