Navigation

HEAS Data Platform · Materials Science Database

CsTl2Cu2F7

Alexandria ALEX

Alex-ID: agm004592015 · Space group: I4/mmm (#139)

Basic Information

Formula
CsTl2Cu2F7
Alex-ID
agm004592015
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.24
ų
Cell a
4.2312
Å
Cell b
4.2312
Å
Cell c
11.5297
Å
α angle
79.34
°
β angle
79.34
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2Cu2F7
Cs
1.00 · 8.3%
Tl
2.00 · 16.7%
Cu
2.00 · 16.7%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-2.0772
eV/atom
Corrected total energy
-48.7796
eV
Raw total energy
-48.7796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
1.9961
Total magnetisation
2.0252
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Tl2CuF4 TlCuF3 Cs2CuF4

Computed at

2022-06-25 10:58:24.943016

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: agm004592015).

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 agm004592015
data_agm004592015
_cell_length_a     4.23121
_cell_length_b     4.23121
_cell_length_c     11.52971
_cell_angle_alpha  79.34353
_cell_angle_beta   79.34353
_cell_angle_gamma  89.99149
_cell_volume       199.23556
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.81378 0.81378 0.37084 1.00000
  Tl2 Tl 0.18622 0.18622 0.62916 1.00000
  Cu1 Cu 0.59543 0.59543 0.81053 1.00000
  Cu2 Cu 0.40457 0.40457 0.18947 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.31527 0.31527 0.36616 1.00000
  F3 F 0.68473 0.68473 0.63384 1.00000
  F4 F 0.90197 0.40190 0.19469 1.00000
  F5 F 0.40190 0.90197 0.19469 1.00000
  F6 F 0.59810 0.09803 0.80531 1.00000
  F7 F 0.09803 0.59810 0.80531 1.00000
Get direct link