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Tl4ZnF5

Alexandria ALEX

Alex-ID: agm003659366 · Space group: I4/m (#87)

Basic Information

Formula
Tl4ZnF5
Alex-ID
agm003659366
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
203.51
ų
Cell a
4.2627
Å
Cell b
7.2308
Å
Cell c
7.2308
Å
α angle
85.02
°
β angle
72.86
°
γ angle
72.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4ZnF5
Tl
4.00 · 40.0%
Zn
1.00 · 10.0%
F
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-1.8947
eV/atom
Corrected total energy
-36.7931
eV
Raw total energy
-36.7931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

Tl2ZnF4 Tl TlF

Computed at

2022-04-06 12:54:40.107114

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: agm003659366).

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 agm003659366
data_agm003659366
_cell_length_a     4.26274
_cell_length_b     7.23079
_cell_length_c     7.23079
_cell_angle_alpha  85.01555
_cell_angle_beta   72.85666
_cell_angle_gamma  72.85666
_cell_volume       203.51027
_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 0.43246 0.35704 0.78002 1.00000
  Tl2 Tl 0.78950 0.78002 0.64296 1.00000
  Tl3 Tl 0.21248 0.21998 0.35704 1.00000
  Tl4 Tl 0.56952 0.64296 0.21998 1.00000
  Zn1 Zn 0.00111 1.00000 1.00000 1.00000
  F1 F 0.84288 0.30070 0.01561 1.00000
  F2 F 0.14357 0.01561 0.69930 1.00000
  F3 F 0.85848 0.98439 0.30070 1.00000
  F4 F 0.15918 0.69930 0.98439 1.00000
  F5 F 0.50111 0.00000 0.00000 1.00000
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