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TlRe(IF)3

Alexandria ALEX

Alex-ID: agm080656287 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
TlRe(IF)3
Alex-ID
agm080656287
Elements
4
Sites
32
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,080.68
ų
Cell a
10.2620
Å
Cell b
10.2620
Å
Cell c
10.2620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRe(IF)3
Tl
4.00 · 12.5%
Re
4.00 · 12.5%
I
12.00 · 37.5%
F
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-1.2275
eV/atom
Corrected total energy
-134.1851
eV
Raw total energy
-134.1851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
28.2488
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3D3_148_spg198

Decomposition

ReI3 TlReF6 TlI I

Computed at

2025-02-26 22:11:58

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: agm080656287).

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 agm080656287
data_agm080656287
_cell_length_a     10.26200
_cell_length_b     10.26200
_cell_length_c     10.26200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1080.67605
_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 0.50908 0.50908 0.50908 1.00000
  Tl2 Tl 0.99092 0.49092 0.00908 1.00000
  Tl3 Tl 0.49092 0.00908 0.99092 1.00000
  Tl4 Tl 0.00908 0.99092 0.49092 1.00000
  Re1 Re 0.71700 0.71700 0.71700 1.00000
  Re2 Re 0.78300 0.28300 0.21700 1.00000
  Re3 Re 0.28300 0.21700 0.78300 1.00000
  Re4 Re 0.21700 0.78300 0.28300 1.00000
  I1 I 0.79749 0.02520 0.20626 1.00000
  I2 I 0.70251 0.97480 0.70626 1.00000
  I3 I 0.20251 0.52520 0.29374 1.00000
  I4 I 0.29749 0.47480 0.79374 1.00000
  I5 I 0.20626 0.79749 0.02520 1.00000
  I6 I 0.70626 0.70251 0.97480 1.00000
  I7 I 0.29374 0.20251 0.52520 1.00000
  I8 I 0.79374 0.29749 0.47480 1.00000
  I9 I 0.02520 0.20626 0.79749 1.00000
  I10 I 0.97480 0.70626 0.70251 1.00000
  I11 I 0.52520 0.29374 0.20251 1.00000
  I12 I 0.47480 0.79374 0.29749 1.00000
  F1 F 0.52617 0.70737 0.70466 1.00000
  F2 F 0.97383 0.29263 0.20466 1.00000
  F3 F 0.47383 0.20737 0.79534 1.00000
  F4 F 0.02617 0.79263 0.29534 1.00000
  F5 F 0.70466 0.52617 0.70737 1.00000
  F6 F 0.20466 0.97383 0.29263 1.00000
  F7 F 0.79534 0.47383 0.20737 1.00000
  F8 F 0.29534 0.02617 0.79263 1.00000
  F9 F 0.70737 0.70466 0.52617 1.00000
  F10 F 0.29263 0.20466 0.97383 1.00000
  F11 F 0.20737 0.79534 0.47383 1.00000
  F12 F 0.79263 0.29534 0.02617 1.00000
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