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TlCu2PtCl8

Alexandria ALEX

Alex-ID: agm004909112 · Space group: P-1 (#2)

Basic Information

Formula
TlCu2PtCl8
Alex-ID
agm004909112
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.05
ų
Cell a
6.2401
Å
Cell b
6.2653
Å
Cell c
8.7365
Å
α angle
72.32
°
β angle
72.93
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu2PtCl8
Tl
1.00 · 8.3%
Cu
2.00 · 16.7%
Pt
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.9112
eV/atom
Corrected total energy
-37.7391
eV
Raw total energy
-37.7391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
4.9329
Total magnetisation
1.0442
μB

Additional Information

Prototype ID

ABC2D8_194_spg12

Decomposition

CuPtCl6 Tl2PtCl6 Cu3Cl4

Computed at

2022-12-19 22:11:47.961564

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: agm004909112).

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 agm004909112
data_agm004909112
_cell_length_a     6.24011
_cell_length_b     6.26527
_cell_length_c     8.73655
_cell_angle_alpha  72.32033
_cell_angle_beta   72.93276
_cell_angle_gamma  74.46160
_cell_volume       305.04967
_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 0.50000 1.00000
  Cu1 Cu 0.43820 0.43919 0.71288 1.00000
  Cu2 Cu 0.56180 0.56081 0.28712 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17688 0.73019 0.20713 1.00000
  Cl2 Cl 0.75072 0.75313 0.03732 1.00000
  Cl3 Cl 0.73183 0.17976 0.20290 1.00000
  Cl4 Cl 0.82312 0.26981 0.79287 1.00000
  Cl5 Cl 0.24928 0.24687 0.96268 1.00000
  Cl6 Cl 0.26817 0.82024 0.79710 1.00000
  Cl7 Cl 0.65151 0.66535 0.49567 1.00000
  Cl8 Cl 0.34849 0.33465 0.50433 1.00000
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