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Sr(TlCd3)2

Alexandria ALEX

Alex-ID: agm003483643 · Space group: Immm (#71)

Basic Information

Formula
Sr(TlCd3)2
Alex-ID
agm003483643
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
245.01
ų
Cell a
3.5783
Å
Cell b
9.0178
Å
Cell c
9.0178
Å
α angle
60.07
°
β angle
78.17
°
γ angle
78.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(TlCd3)2
Sr
1.00 · 11.1%
Tl
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.0712
eV/atom
Corrected total energy
-12.6043
eV
Raw total energy
-12.6043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0689
eV
DOS at Fermi level
2.8725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

Sr3Cd11 Sr2Cd17 Tl

Computed at

2022-03-10 22:49:47.694567

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: agm003483643).

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 agm003483643
data_agm003483643
_cell_length_a     3.57828
_cell_length_b     9.01777
_cell_length_c     9.01777
_cell_angle_alpha  60.07064
_cell_angle_beta   78.16793
_cell_angle_gamma  78.16793
_cell_volume       245.00547
_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 1.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.15271 0.35428 0.35428 1.00000
  Tl2 Tl 0.84729 0.64572 0.64572 1.00000
  Cd1 Cd 0.32304 0.00355 0.34790 1.00000
  Cd2 Cd 0.67696 0.99645 0.65210 1.00000
  Cd3 Cd 0.67696 0.65210 0.99645 1.00000
  Cd4 Cd 0.50000 0.32541 0.67459 1.00000
  Cd5 Cd 0.50000 0.67459 0.32541 1.00000
  Cd6 Cd 0.32304 0.34790 0.00355 1.00000
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