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Sr3Tl7Cd2

Alexandria ALEX

Alex-ID: agm024686540 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Tl7Cd2
Alex-ID
agm024686540
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
380.63
ų
Cell a
10.7040
Å
Cell b
10.7040
Å
Cell c
10.7040
Å
α angle
36.09
°
β angle
36.09
°
γ angle
36.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tl7Cd2
Sr
3.00 · 25.0%
Tl
7.00 · 58.3%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.2090
eV/atom
Corrected total energy
-25.9874
eV
Raw total energy
-25.9874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

SrTl5 SrTl2 Sr3Cd11

Computed at

2025-05-17 13:23:01

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: agm024686540).

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 agm024686540
data_agm024686540
_cell_length_a     10.70404
_cell_length_b     10.70404
_cell_length_c     10.70404
_cell_angle_alpha  36.08711
_cell_angle_beta   36.08711
_cell_angle_gamma  36.08711
_cell_volume       380.63301
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.13900 0.13900 0.13900 1.00000
  Sr3 Sr 0.86100 0.86100 0.86100 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.07291 0.58671 0.58671 1.00000
  Tl3 Tl 0.58671 0.58671 0.07291 1.00000
  Tl4 Tl 0.58671 0.07291 0.58671 1.00000
  Tl5 Tl 0.92709 0.41329 0.41329 1.00000
  Tl6 Tl 0.41329 0.92709 0.41329 1.00000
  Tl7 Tl 0.41329 0.41329 0.92709 1.00000
  Cd1 Cd 0.33679 0.33679 0.33679 1.00000
  Cd2 Cd 0.66321 0.66321 0.66321 1.00000
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