Navigation

HEAS Data Platform · Materials Science Database

Tl3PtF7

Alexandria ALEX

Alex-ID: agm005982995 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tl3PtF7
Alex-ID
agm005982995
Elements
3
Sites
22
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
416.31
ų
Cell a
6.0906
Å
Cell b
8.2676
Å
Cell c
8.2676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3PtF7
Tl
6.00 · 27.3%
Pt
2.00 · 9.1%
F
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.9551
eV/atom
Corrected total energy
-89.2725
eV
Raw total energy
-89.2725
eV

Electronic Structure

Indirect band gap
2.0436
eV
Direct band gap
2.1496
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_16_spg127

Decomposition

Tl3F5 Tl2PtF6 Pt

Computed at

2023-08-11 22:17:36.118621

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: agm005982995).

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 agm005982995
data_agm005982995
_cell_length_a     6.09063
_cell_length_b     8.26760
_cell_length_c     8.26760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       416.31424
_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 0.19672 0.69672 1.00000
  Tl2 Tl 0.50000 0.69672 0.80328 1.00000
  Tl3 Tl 0.50000 0.30328 0.19672 1.00000
  Tl4 Tl 0.50000 0.80328 0.30328 1.00000
  Tl5 Tl 0.00000 0.50000 0.50000 1.00000
  Tl6 Tl 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  F1 F 0.76335 0.38417 0.88417 1.00000
  F2 F 0.76335 0.61583 0.11583 1.00000
  F3 F 0.76335 0.11583 0.38417 1.00000
  F4 F 0.76335 0.88417 0.61583 1.00000
  F5 F 0.23665 0.38417 0.88417 1.00000
  F6 F 0.23665 0.88417 0.61583 1.00000
  F7 F 0.23665 0.11583 0.38417 1.00000
  F8 F 0.23665 0.61583 0.11583 1.00000
  F9 F 0.50000 0.00000 0.00000 1.00000
  F10 F 0.50000 0.50000 0.50000 1.00000
  F11 F 0.00000 0.83101 0.33101 1.00000
  F12 F 0.00000 0.33101 0.16899 1.00000
  F13 F 1.00000 0.66899 0.83101 1.00000
  F14 F 1.00000 0.16899 0.66899 1.00000
Get direct link