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TlCuPtF6

Alexandria ALEX

Alex-ID: agm005070534 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
TlCuPtF6
Alex-ID
agm005070534
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
162.28
ų
Cell a
5.7607
Å
Cell b
5.7630
Å
Cell c
5.6632
Å
α angle
90.10
°
β angle
89.92
°
γ angle
59.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuPtF6
Tl
1.00 · 11.1%
Cu
1.00 · 11.1%
Pt
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-1.7468
eV/atom
Corrected total energy
-36.8589
eV
Raw total energy
-36.8589
eV

Electronic Structure

Indirect band gap
0.3265
eV
Direct band gap
0.3403
eV
DOS at Fermi level
1.1681
Total magnetisation
0.0492
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CuPtF6 Tl2PtF6 CuF2 Pt

Computed at

2022-12-15 04:35:18.343288

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: agm005070534).

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 agm005070534
data_agm005070534
_cell_length_a     5.76070
_cell_length_b     5.76297
_cell_length_c     5.66316
_cell_angle_alpha  90.10434
_cell_angle_beta   89.91959
_cell_angle_gamma  59.67093
_cell_volume       162.27795
_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 0.99934 0.99951 0.99999 1.00000
  Cu1 Cu 0.33390 0.33380 0.49999 1.00000
  Pt1 Pt 0.66663 0.66665 0.50000 1.00000
  F1 F 0.98044 0.37831 0.31594 1.00000
  F2 F 0.37823 0.98030 0.68409 1.00000
  F3 F 0.64192 0.37833 0.68120 1.00000
  F4 F 0.98174 0.63931 0.68077 1.00000
  F5 F 0.37824 0.64212 0.31850 1.00000
  F6 F 0.63933 0.98171 0.31942 1.00000
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