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TlAgPtF6

Alexandria ALEX

Alex-ID: agm063095604 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
TlAgPtF6
Alex-ID
agm063095604
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
177.24
ų
Cell a
6.1295
Å
Cell b
6.1295
Å
Cell c
5.4386
Å
α angle
90.02
°
β angle
89.98
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgPtF6
Tl
1.00 · 11.1%
Ag
1.00 · 11.1%
Pt
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.7743
eV/atom
Corrected total energy
-35.7971
eV
Raw total energy
-35.7971
eV

Electronic Structure

Indirect band gap
1.7829
eV
Direct band gap
1.8068
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TlAgPtF6

Computed at

2025-02-04 13:24:24

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: agm063095604).

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 agm063095604
data_agm063095604
_cell_length_a     6.12952
_cell_length_b     6.12952
_cell_length_c     5.43858
_cell_angle_alpha  90.01744
_cell_angle_beta   89.98256
_cell_angle_gamma  60.15978
_cell_volume       177.24171
_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 0.99829 0.99829 0.00000 1.00000
  Ag1 Ag 0.66567 0.66567 0.50000 1.00000
  Pt1 Pt 0.33151 0.33151 0.50000 1.00000
  F1 F 0.59662 0.06052 0.70239 1.00000
  F2 F 0.60010 0.33584 0.30098 1.00000
  F3 F 0.06052 0.59662 0.29761 1.00000
  F4 F 0.33857 0.05724 0.30080 1.00000
  F5 F 0.05724 0.33857 0.69920 1.00000
  F6 F 0.33584 0.60010 0.69902 1.00000
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