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Tl3(CdSb)4

Alexandria ALEX

Alex-ID: agm005707895 · Space group: Immm (#71)

Basic Information

Formula
Tl3(CdSb)4
Alex-ID
agm005707895
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.91
ų
Cell a
5.0937
Å
Cell b
4.9029
Å
Cell c
14.4892
Å
α angle
99.74
°
β angle
100.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(CdSb)4
Tl
3.00 · 27.3%
Cd
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-27.1040
eV
Raw total energy
-27.1040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

CdSb TlCdSb

Computed at

2023-06-29 19:39:44.317508

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: agm005707895).

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 agm005707895
data_agm005707895
_cell_length_a     5.09366
_cell_length_b     4.90286
_cell_length_c     14.48922
_cell_angle_alpha  99.74084
_cell_angle_beta   100.12372
_cell_angle_gamma  90.00001
_cell_volume       350.91222
_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
  Tl1 Tl 0.36288 0.86288 0.72575 1.00000
  Tl2 Tl 0.63712 0.13712 0.27425 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.25344 0.25344 0.50689 1.00000
  Cd2 Cd 0.09367 0.59367 0.18735 1.00000
  Cd3 Cd 0.90633 0.40633 0.81265 1.00000
  Cd4 Cd 0.74656 0.74656 0.49311 1.00000
  Sb1 Sb 0.80635 0.30635 0.61270 1.00000
  Sb2 Sb 0.44899 0.44899 0.89799 1.00000
  Sb3 Sb 0.55101 0.55101 0.10201 1.00000
  Sb4 Sb 0.19365 0.69365 0.38730 1.00000
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