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Sr3Tl2Cd

Alexandria ALEX

Alex-ID: agm005674840 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Tl2Cd
Alex-ID
agm005674840
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.06
ų
Cell a
4.1249
Å
Cell b
5.7554
Å
Cell c
9.1042
Å
α angle
108.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tl2Cd
Sr
3.00 · 50.0%
Tl
2.00 · 33.3%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.3914
eV/atom
Corrected total energy
-13.0728
eV
Raw total energy
-13.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.5063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Sr4Tl3Cd Sr2TlCd

Computed at

2023-08-25 02:17:49.433876

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: agm005674840).

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 agm005674840
data_agm005674840
_cell_length_a     4.12492
_cell_length_b     5.75543
_cell_length_c     9.10418
_cell_angle_alpha  108.42652
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.05786
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.83424 0.66848 1.00000
  Sr3 Sr 0.50000 0.16576 0.33152 1.00000
  Tl1 Tl 0.00000 0.33272 0.66545 1.00000
  Tl2 Tl 0.00000 0.66728 0.33455 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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