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TlCu2WF8

Alexandria ALEX

Alex-ID: agm004881806 · Space group: R-3 (#148)

Basic Information

Formula
TlCu2WF8
Alex-ID
agm004881806
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
185.26
ų
Cell a
5.1187
Å
Cell b
5.1187
Å
Cell c
8.6826
Å
α angle
72.86
°
β angle
72.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu2WF8
Tl
1.00 · 8.3%
Cu
2.00 · 16.7%
W
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-2.0891
eV/atom
Corrected total energy
-60.0724
eV
Raw total energy
-55.7214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6308
Total magnetisation
0.9878
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

TlWF6 Cu7F12 Cu

Computed at

2022-12-20 05:07:26.174746

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: agm004881806).

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 agm004881806
data_agm004881806
_cell_length_a     5.11874
_cell_length_b     5.11874
_cell_length_c     8.68262
_cell_angle_alpha  72.85629
_cell_angle_beta   72.85629
_cell_angle_gamma  60.00000
_cell_volume       185.25500
_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
  Cu1 Cu 0.23565 0.23565 0.29304 1.00000
  Cu2 Cu 0.76435 0.76435 0.70696 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  F1 F 0.15969 0.15969 0.52093 1.00000
  F2 F 0.62911 0.25757 0.14871 1.00000
  F3 F 0.84031 0.84031 0.47907 1.00000
  F4 F 0.96461 0.62911 0.14871 1.00000
  F5 F 0.03539 0.37089 0.85129 1.00000
  F6 F 0.25757 0.96461 0.14871 1.00000
  F7 F 0.74243 0.03539 0.85129 1.00000
  F8 F 0.37089 0.74243 0.85129 1.00000
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