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HEAS Data Platform · Materials Science Database

Tl3Pd5Br12

Alexandria ALEX

Alex-ID: agm001252011 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Tl3Pd5Br12
Alex-ID
agm001252011
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,507.16
ų
Cell a
14.8230
Å
Cell b
14.8230
Å
Cell c
14.8230
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Pd5Br12
Tl
12.00 · 15.0%
Pd
20.00 · 25.0%
Br
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.3415
eV/atom
Corrected total energy
-239.8680
eV
Raw total energy
-239.8680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
73.2225
Total magnetisation
4.2322
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

Tl2PdBr4 PdBr2 Pd

Computed at

2021-07-01 20:04:11.136328

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: agm001252011).

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 agm001252011
data_agm001252011
_cell_length_a     14.82295
_cell_length_b     14.82295
_cell_length_c     14.82295
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2507.16008
_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 0.75000 0.37500 0.12500 1.00000
  Tl2 Tl 0.87500 0.75000 0.12500 1.00000
  Tl3 Tl 0.37500 0.75000 0.62500 1.00000
  Tl4 Tl 0.25000 0.12500 0.37500 1.00000
  Tl5 Tl 0.87500 0.12500 0.25000 1.00000
  Tl6 Tl 0.37500 0.62500 0.25000 1.00000
  Tl7 Tl 0.62500 0.37500 0.75000 1.00000
  Tl8 Tl 0.12500 0.87500 0.75000 1.00000
  Tl9 Tl 0.75000 0.87500 0.62500 1.00000
  Tl10 Tl 0.62500 0.25000 0.37500 1.00000
  Tl11 Tl 0.12500 0.25000 0.87500 1.00000
  Tl12 Tl 0.25000 0.62500 0.87500 1.00000
  Pd1 Pd 0.12500 0.37500 0.25000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.37500 0.25000 0.12500 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
  Pd7 Pd 0.12500 0.75000 0.37500 1.00000
  Pd8 Pd 0.75000 0.12500 0.87500 1.00000
  Pd9 Pd 0.75000 0.62500 0.37500 1.00000
  Pd10 Pd 0.37500 0.12500 0.75000 1.00000
  Pd11 Pd 0.62500 0.87500 0.25000 1.00000
  Pd12 Pd 0.50000 0.50000 0.50000 1.00000
  Pd13 Pd 0.50000 0.00000 0.00000 1.00000
  Pd14 Pd 0.00000 0.00000 0.50000 1.00000
  Pd15 Pd 0.25000 0.37500 0.62500 1.00000
  Pd16 Pd 0.25000 0.87500 0.12500 1.00000
  Pd17 Pd 0.00000 0.50000 0.50000 1.00000
  Pd18 Pd 0.87500 0.25000 0.62500 1.00000
  Pd19 Pd 0.62500 0.75000 0.87500 1.00000
  Pd20 Pd 0.87500 0.62500 0.75000 1.00000
  Br1 Br 0.68683 0.10931 0.01236 1.00000
  Br2 Br 0.32552 0.51236 0.40305 1.00000
  Br3 Br 0.98764 0.39069 0.31317 1.00000
  Br4 Br 0.51236 0.18683 0.10931 1.00000
  Br5 Br 0.57752 0.68683 0.67448 1.00000
  Br6 Br 0.98764 0.59695 0.17448 1.00000
  Br7 Br 0.32552 0.81317 0.42248 1.00000
  Br8 Br 0.09695 0.92248 0.10931 1.00000
  Br9 Br 0.59695 0.98764 0.67448 1.00000
  Br10 Br 0.68683 0.57752 0.17448 1.00000
  Br11 Br 0.81317 0.48764 0.39069 1.00000
  Br12 Br 0.82552 0.90305 0.01236 1.00000
  Br13 Br 0.10931 0.68683 0.51236 1.00000
  Br14 Br 0.39069 0.40305 0.07752 1.00000
  Br15 Br 0.07752 0.90305 0.39069 1.00000
  Br16 Br 0.42248 0.10931 0.59695 1.00000
  Br17 Br 0.07752 0.17448 0.18683 1.00000
  Br18 Br 0.48764 0.67448 0.09695 1.00000
  Br19 Br 0.82552 0.92248 0.31317 1.00000
  Br20 Br 0.10931 0.42248 0.09695 1.00000
  Br21 Br 0.39069 0.98764 0.81317 1.00000
  Br22 Br 0.59695 0.60931 0.42248 1.00000
  Br23 Br 0.90305 0.82552 0.51236 1.00000
  Br24 Br 0.81317 0.32552 0.92248 1.00000
  Br25 Br 0.40305 0.39069 0.57752 1.00000
  Br26 Br 0.09695 0.17448 0.48764 1.00000
  Br27 Br 0.18683 0.67448 0.07752 1.00000
  Br28 Br 0.17448 0.07752 0.68683 1.00000
  Br29 Br 0.60931 0.01236 0.18683 1.00000
  Br30 Br 0.89069 0.57752 0.90305 1.00000
  Br31 Br 0.51236 0.32552 0.90305 1.00000
  Br32 Br 0.57752 0.89069 0.40305 1.00000
  Br33 Br 0.92248 0.82552 0.81317 1.00000
  Br34 Br 0.92248 0.09695 0.60931 1.00000
  Br35 Br 0.89069 0.31317 0.48764 1.00000
  Br36 Br 0.17448 0.09695 0.98764 1.00000
  Br37 Br 0.60931 0.59695 0.92248 1.00000
  Br38 Br 0.40305 0.01236 0.32552 1.00000
  Br39 Br 0.31317 0.42248 0.82552 1.00000
  Br40 Br 0.18683 0.51236 0.60931 1.00000
  Br41 Br 0.90305 0.07752 0.89069 1.00000
  Br42 Br 0.67448 0.18683 0.57752 1.00000
  Br43 Br 0.48764 0.81317 0.89069 1.00000
  Br44 Br 0.01236 0.40305 0.82552 1.00000
  Br45 Br 0.42248 0.31317 0.32552 1.00000
  Br46 Br 0.01236 0.60931 0.68683 1.00000
  Br47 Br 0.67448 0.48764 0.59695 1.00000
  Br48 Br 0.31317 0.89069 0.98764 1.00000
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