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Tl2Pt(BrCl)2

Alexandria ALEX

Alex-ID: agm017478425 · Space group: Fmmm (#69)

Basic Information

Formula
Tl2Pt(BrCl)2
Alex-ID
agm017478425
Elements
4
Sites
7
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
236.94
ų
Cell a
6.6634
Å
Cell b
6.6634
Å
Cell c
6.9459
Å
α angle
65.39
°
β angle
114.61
°
γ angle
82.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Pt(BrCl)2
Tl
2.00 · 28.6%
Pt
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.8630
eV/atom
Corrected total energy
-22.7152
eV
Raw total energy
-22.7152
eV

Electronic Structure

Indirect band gap
1.6015
eV
Direct band gap
1.7273
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_257_spg12

Decomposition

Tl2PtCl6 Tl2PtBr6 TlBr Pt

Computed at

2024-12-08 05:48:04

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: agm017478425).

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 agm017478425
data_agm017478425
_cell_length_a     6.66342
_cell_length_b     6.66342
_cell_length_c     6.94594
_cell_angle_alpha  65.39034
_cell_angle_beta   114.60966
_cell_angle_gamma  82.44117
_cell_volume       236.93986
_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 0.75037 0.75037 0.50000 1.00000
  Tl2 Tl 0.24963 0.24963 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.24548 0.24548 0.00000 1.00000
  Br2 Br 0.75452 0.75452 0.00000 1.00000
  Cl1 Cl 0.21644 0.78356 0.43125 1.00000
  Cl2 Cl 0.78356 0.21644 0.56875 1.00000
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