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TlPtCl4

Alexandria ALEX

Alex-ID: agm003754282 · Space group: Pmmm (#47)

Basic Information

Formula
TlPtCl4
Alex-ID
agm003754282
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
572.23
ų
Cell a
8.3550
Å
Cell b
7.8422
Å
Cell c
8.7334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPtCl4
Tl
2.00 · 16.7%
Pt
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-0.9341
eV/atom
Corrected total energy
-38.1487
eV
Raw total energy
-38.1487
eV

Electronic Structure

Indirect band gap
0.0324
eV
Direct band gap
0.0450
eV
DOS at Fermi level
10.8325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1452_spg47

Decomposition

PtCl2 Tl2PtCl6

Computed at

2022-04-18 09:56:33.484572

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: agm003754282).

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 agm003754282
data_agm003754282
_cell_length_a     8.35496
_cell_length_b     7.84220
_cell_length_c     8.73343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       572.22515
_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 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.19336 0.29291 0.00028 1.00000
  Cl2 Cl 0.19336 0.70709 0.99972 1.00000
  Cl3 Cl 0.80664 0.29291 0.99972 1.00000
  Cl4 Cl 0.80664 0.70709 0.00028 1.00000
  Cl5 Cl 0.80986 0.99965 0.69052 1.00000
  Cl6 Cl 0.80986 0.00035 0.30948 1.00000
  Cl7 Cl 0.19014 0.99965 0.30948 1.00000
  Cl8 Cl 0.19014 0.00035 0.69052 1.00000
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