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Sr6Tl2Cd

Alexandria ALEX

Alex-ID: agm005698570 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr6Tl2Cd
Alex-ID
agm005698570
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
353.35
ų
Cell a
6.0259
Å
Cell b
6.0252
Å
Cell c
11.2383
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Tl2Cd
Sr
6.00 · 66.7%
Tl
2.00 · 22.2%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.2292
eV/atom
Corrected total energy
-17.8564
eV
Raw total energy
-17.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
7.3188
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C6_925_spg164

Decomposition

Sr2Tl Sr4TlCd

Computed at

2023-07-12 22:51:38.137043

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: agm005698570).

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 agm005698570
data_agm005698570
_cell_length_a     6.02590
_cell_length_b     6.02522
_cell_length_c     11.23828
_cell_angle_alpha  90.00477
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00371
_cell_volume       353.35328
_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 0.66664 0.33328 0.94646 1.00000
  Sr2 Sr 0.33336 0.66672 0.05354 1.00000
  Sr3 Sr 0.99986 0.99973 0.20838 1.00000
  Sr4 Sr 0.33312 0.66623 0.41477 1.00000
  Sr5 Sr 0.00014 0.00027 0.79162 1.00000
  Sr6 Sr 0.66688 0.33377 0.58523 1.00000
  Tl1 Tl 0.33370 0.66740 0.74184 1.00000
  Tl2 Tl 0.66630 0.33260 0.25816 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
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