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Tl8Sb4Pd

Alexandria ALEX

Alex-ID: agm097769728 · Space group: Cm (#8)

Basic Information

Formula
Tl8Sb4Pd
Alex-ID
agm097769728
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
398.27
ų
Cell a
4.8591
Å
Cell b
9.0613
Å
Cell c
10.1190
Å
α angle
63.38
°
β angle
90.76
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8Sb4Pd
Tl
8.00 · 61.5%
Sb
4.00 · 30.8%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
0.0071
eV/atom
Corrected total energy
-40.5198
eV
Raw total energy
-40.5198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0996
eV
DOS at Fermi level
7.0552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

Tl5Sb Tl2Sb Sb2Pd

Computed at

2025-06-22 11:09:58

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: agm097769728).

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 agm097769728
data_agm097769728
_cell_length_a     4.85905
_cell_length_b     9.06126
_cell_length_c     10.11905
_cell_angle_alpha  63.38415
_cell_angle_beta   90.76246
_cell_angle_gamma  89.94646
_cell_volume       398.27261
_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 0.73846 0.21655 0.12145 1.00000
  Tl2 Tl 0.73796 0.65755 0.12417 1.00000
  Tl3 Tl 0.75896 0.62701 0.74909 1.00000
  Tl4 Tl 0.79147 0.16940 0.66004 1.00000
  Tl5 Tl 0.21302 0.79600 0.41063 1.00000
  Tl6 Tl 0.24552 0.31050 0.38407 1.00000
  Tl7 Tl 0.27355 0.33334 0.78319 1.00000
  Tl8 Tl 0.27313 0.88234 0.78409 1.00000
  Sb1 Sb 0.16082 0.96321 0.07020 1.00000
  Sb2 Sb 0.24083 0.48440 0.02893 1.00000
  Sb3 Sb 0.70675 0.53858 0.46512 1.00000
  Sb4 Sb 0.70636 0.00118 0.46169 1.00000
  Pd1 Pd 0.65315 0.01995 0.95733 1.00000
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