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HEAS Data Platform · Materials Science Database

CsTl2ZnF5

Alexandria ALEX

Alex-ID: agm005176089 · Space group: I4/mcm (#140)

Basic Information

Formula
CsTl2ZnF5
Alex-ID
agm005176089
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
378.84
ų
Cell a
7.7024
Å
Cell b
7.7024
Å
Cell c
8.3929
Å
α angle
117.31
°
β angle
117.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2ZnF5
Cs
2.00 · 11.1%
Tl
4.00 · 22.2%
Zn
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-2.4198
eV/atom
Corrected total energy
-71.4956
eV
Raw total energy
-71.4956
eV

Electronic Structure

Indirect band gap
3.0606
eV
Direct band gap
3.0606
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_273_spg140

Decomposition

CsTlZnF4 TlF

Computed at

2023-01-20 22:32:52.455186

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: agm005176089).

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 agm005176089
data_agm005176089
_cell_length_a     7.70244
_cell_length_b     7.70244
_cell_length_c     8.39286
_cell_angle_alpha  117.31413
_cell_angle_beta   117.31413
_cell_angle_gamma  90.00000
_cell_volume       378.84388
_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
  Cs1 Cs 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 0.75000 0.75000 0.50000 1.00000
  Tl1 Tl 0.19260 0.30740 0.00000 1.00000
  Tl2 Tl 0.69260 0.19260 0.00000 1.00000
  Tl3 Tl 0.30740 0.80740 1.00000 1.00000
  Tl4 Tl 0.80740 0.69260 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  F1 F 0.01683 0.51683 0.31363 1.00000
  F2 F 0.70320 0.20320 0.68637 1.00000
  F3 F 0.98317 0.48317 0.68637 1.00000
  F4 F 0.20320 0.98317 0.68637 1.00000
  F5 F 0.48317 0.70320 0.68637 1.00000
  F6 F 0.79680 0.01683 0.31363 1.00000
  F7 F 0.51683 0.29680 0.31363 1.00000
  F8 F 0.29680 0.79680 0.31363 1.00000
  F9 F 0.50000 0.50000 0.00000 1.00000
  F10 F 0.00000 0.00000 0.00000 1.00000
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