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Tl2Pd(BrCl2)2

Alexandria ALEX

Alex-ID: agm004565348 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2Pd(BrCl2)2
Alex-ID
agm004565348
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.55
ų
Cell a
7.1638
Å
Cell b
7.1638
Å
Cell c
7.1638
Å
α angle
90.71
°
β angle
119.59
°
γ angle
119.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Pd(BrCl2)2
Tl
2.00 · 22.2%
Pd
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.9135
eV/atom
Corrected total energy
-26.5079
eV
Raw total energy
-26.5079
eV

Electronic Structure

Indirect band gap
0.7706
eV
Direct band gap
0.8287
eV
DOS at Fermi level
-0.0854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Tl2PdCl6 Tl2PdBr6

Computed at

2022-06-19 11:47:20.928609

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: agm004565348).

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 agm004565348
data_agm004565348
_cell_length_a     7.16381
_cell_length_b     7.16381
_cell_length_c     7.16381
_cell_angle_alpha  90.71048
_cell_angle_beta   119.59066
_cell_angle_gamma  119.59066
_cell_volume       261.55348
_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 0.50000 0.75000 0.25000 1.00000
  Tl2 Tl 0.50000 0.25000 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 1.00000 0.75159 0.75159 1.00000
  Br2 Br 0.00000 0.24841 0.24841 1.00000
  Cl1 Cl 0.00000 0.76962 0.23038 1.00000
  Cl2 Cl 0.53923 0.76962 0.76962 1.00000
  Cl3 Cl 0.00000 0.23038 0.76962 1.00000
  Cl4 Cl 0.46077 0.23038 0.23038 1.00000
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