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Tl3Cd6Sb5

Alexandria ALEX

Alex-ID: agm005704971 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Tl3Cd6Sb5
Alex-ID
agm005704971
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
830.69
ų
Cell a
4.7171
Å
Cell b
12.1284
Å
Cell c
14.5198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cd6Sb5
Tl
6.00 · 21.4%
Cd
12.00 · 42.9%
Sb
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.0183
eV/atom
Corrected total energy
-67.0156
eV
Raw total energy
-67.0156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
5.4485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

CdSb TlCdSb Cd

Computed at

2023-06-30 08:06:09.704385

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: agm005704971).

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 agm005704971
data_agm005704971
_cell_length_a     4.71711
_cell_length_b     12.12840
_cell_length_c     14.51983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       830.69354
_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 0.00000 0.25348 0.65655 1.00000
  Tl2 Tl 0.50000 0.74652 0.15655 1.00000
  Tl3 Tl 0.50000 0.74652 0.84345 1.00000
  Tl4 Tl 0.00000 0.25216 0.00000 1.00000
  Tl5 Tl 0.50000 0.74784 0.50000 1.00000
  Tl6 Tl 0.00000 0.25348 0.34345 1.00000
  Cd1 Cd 0.00000 0.99661 0.83945 1.00000
  Cd2 Cd 0.50000 0.00339 0.66055 1.00000
  Cd3 Cd 0.50000 0.37796 0.80775 1.00000
  Cd4 Cd 0.50000 0.54382 0.00000 1.00000
  Cd5 Cd 0.00000 0.45618 0.50000 1.00000
  Cd6 Cd 0.00000 0.62204 0.69225 1.00000
  Cd7 Cd 0.00000 0.62204 0.30775 1.00000
  Cd8 Cd 0.50000 0.99721 0.00000 1.00000
  Cd9 Cd 0.00000 0.99661 0.16055 1.00000
  Cd10 Cd 0.50000 0.37796 0.19225 1.00000
  Cd11 Cd 0.00000 0.00279 0.50000 1.00000
  Cd12 Cd 0.50000 0.00339 0.33945 1.00000
  Sb1 Sb 0.00000 0.50956 0.87087 1.00000
  Sb2 Sb 0.00000 0.85770 0.66800 1.00000
  Sb3 Sb 0.00000 0.84367 0.00000 1.00000
  Sb4 Sb 0.50000 0.49044 0.62913 1.00000
  Sb5 Sb 0.50000 0.15633 0.50000 1.00000
  Sb6 Sb 0.00000 0.50956 0.12913 1.00000
  Sb7 Sb 0.50000 0.49044 0.37087 1.00000
  Sb8 Sb 0.00000 0.85770 0.33200 1.00000
  Sb9 Sb 0.50000 0.14230 0.83200 1.00000
  Sb10 Sb 0.50000 0.14230 0.16800 1.00000
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