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Tl2CdSb2

Alexandria ALEX

Alex-ID: agm005890523 · Space group: Immm (#71)

Basic Information

Formula
Tl2CdSb2
Alex-ID
agm005890523
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.68
ų
Cell a
4.5724
Å
Cell b
6.5145
Å
Cell c
6.4986
Å
α angle
64.31
°
β angle
69.38
°
γ angle
69.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CdSb2
Tl
2.00 · 40.0%
Cd
1.00 · 20.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
0.0491
eV/atom
Corrected total energy
-13.6555
eV
Raw total energy
-13.6555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
2.5380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_403_spg12

Decomposition

TlCdSb Sb Tl2Sb

Computed at

2023-08-05 15:05:49.054055

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: agm005890523).

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 agm005890523
data_agm005890523
_cell_length_a     4.57243
_cell_length_b     6.51445
_cell_length_c     6.49856
_cell_angle_alpha  64.30663
_cell_angle_beta   69.38132
_cell_angle_gamma  69.44575
_cell_volume       158.67719
_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 0.29548 0.20419 0.70452 1.00000
  Tl2 Tl 0.70452 0.79581 0.29548 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00009 0.22942 0.27019 1.00000
  Sb2 Sb 0.99991 0.77059 0.72981 1.00000
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