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HEAS Data Platform · Materials Science Database

TlIrF6

Alexandria ALEX

Alex-ID: agm080882973 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
TlIrF6
Alex-ID
agm080882973
Elements
3
Sites
32
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
579.47
ų
Cell a
8.3370
Å
Cell b
8.3370
Å
Cell c
8.3370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIrF6
Tl
4.00 · 12.5%
Ir
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.9911
eV/atom
Corrected total energy
-142.7171
eV
Raw total energy
-142.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.1035
Total magnetisation
8.0016
μB

Additional Information

Prototype ID

ABC6_165_spg201

Decomposition

TlIrF6

Computed at

2025-02-23 18:02:11

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: agm080882973).

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 agm080882973
data_agm080882973
_cell_length_a     8.33702
_cell_length_b     8.33702
_cell_length_c     8.33702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       579.47314
_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 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50000 0.50000 0.00000 1.00000
  F1 F 0.17747 0.57210 0.62770 1.00000
  F2 F 0.32253 0.42790 0.12770 1.00000
  F3 F 0.82253 0.07210 0.87230 1.00000
  F4 F 0.67747 0.92790 0.37230 1.00000
  F5 F 0.62770 0.17747 0.57210 1.00000
  F6 F 0.12770 0.32253 0.42790 1.00000
  F7 F 0.87230 0.82253 0.07210 1.00000
  F8 F 0.37230 0.67747 0.92790 1.00000
  F9 F 0.57210 0.62770 0.17747 1.00000
  F10 F 0.42790 0.12770 0.32253 1.00000
  F11 F 0.07210 0.87230 0.82253 1.00000
  F12 F 0.92790 0.37230 0.67747 1.00000
  F13 F 0.82253 0.42790 0.37230 1.00000
  F14 F 0.67747 0.57210 0.87230 1.00000
  F15 F 0.17747 0.92790 0.12770 1.00000
  F16 F 0.32253 0.07210 0.62770 1.00000
  F17 F 0.37230 0.82253 0.42790 1.00000
  F18 F 0.87230 0.67747 0.57210 1.00000
  F19 F 0.12770 0.17747 0.92790 1.00000
  F20 F 0.62770 0.32253 0.07210 1.00000
  F21 F 0.42790 0.37230 0.82253 1.00000
  F22 F 0.57210 0.87230 0.67747 1.00000
  F23 F 0.92790 0.12770 0.17747 1.00000
  F24 F 0.07210 0.62770 0.32253 1.00000
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