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Sr(Tl3Cd)3

Alexandria ALEX

Alex-ID: agm006016261 · Space group: C2/m (#12)

Basic Information

Formula
Sr(Tl3Cd)3
Alex-ID
agm006016261
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.62
ų
Cell a
6.0808
Å
Cell b
8.5748
Å
Cell c
8.5610
Å
α angle
82.82
°
β angle
69.20
°
γ angle
69.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Tl3Cd)3
Sr
1.00 · 7.7%
Tl
9.00 · 69.2%
Cd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.0393
eV/atom
Corrected total energy
-26.2675
eV
Raw total energy
-26.2675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

SrTl5 Sr3Cd11 Tl

Computed at

2023-08-10 08:39:22.311510

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: agm006016261).

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 agm006016261
data_agm006016261
_cell_length_a     6.08083
_cell_length_b     8.57483
_cell_length_c     8.56099
_cell_angle_alpha  82.82351
_cell_angle_beta   69.19748
_cell_angle_gamma  69.40511
_cell_volume       390.61940
_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
  Tl1 Tl 0.69931 0.79501 0.78932 1.00000
  Tl2 Tl 0.30069 0.20499 0.21068 1.00000
  Tl3 Tl 0.51137 0.20499 0.78932 1.00000
  Tl4 Tl 0.48863 0.79501 0.21068 1.00000
  Tl5 Tl 0.64732 0.35126 0.35858 1.00000
  Tl6 Tl 0.35268 0.64874 0.64142 1.00000
  Tl7 Tl 0.99410 0.64874 0.35858 1.00000
  Tl8 Tl 0.00590 0.35126 0.64142 1.00000
  Tl9 Tl 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
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