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Sr2Tl2Cd3

Alexandria ALEX

Alex-ID: agm003306902 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Tl2Cd3
Alex-ID
agm003306902
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.24
ų
Cell a
5.0211
Å
Cell b
6.4876
Å
Cell c
7.5872
Å
α angle
110.85
°
β angle
90.00
°
γ angle
112.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tl2Cd3
Sr
2.00 · 28.6%
Tl
2.00 · 28.6%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.2880
eV/atom
Corrected total energy
-12.8983
eV
Raw total energy
-12.8983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
3.3771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_290_spg12

Decomposition

SrTl2 Sr3Cd11 SrTlCd

Computed at

2022-02-03 23:35:48.948231

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: agm003306902).

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 agm003306902
data_agm003306902
_cell_length_a     5.02113
_cell_length_b     6.48760
_cell_length_c     7.58723
_cell_angle_alpha  110.84672
_cell_angle_beta   90.00000
_cell_angle_gamma  112.76666
_cell_volume       210.24202
_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 0.85293 0.70586 0.23551 1.00000
  Sr2 Sr 0.14707 0.29414 0.76449 1.00000
  Tl1 Tl 0.84617 0.69234 0.76272 1.00000
  Tl2 Tl 0.15383 0.30766 0.23728 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.59205 0.18410 0.42011 1.00000
  Cd3 Cd 0.40795 0.81590 0.57989 1.00000
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