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LaTl2Cu3F12

Alexandria ALEX

Alex-ID: agm004496902 · Space group: R-3m (#166)

Basic Information

Formula
LaTl2Cu3F12
Alex-ID
agm004496902
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
272.88
ų
Cell a
6.9337
Å
Cell b
6.9337
Å
Cell c
6.9337
Å
α angle
67.39
°
β angle
67.39
°
γ angle
67.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTl2Cu3F12
La
1.00 · 5.6%
Tl
2.00 · 11.1%
Cu
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-2.4624
eV/atom
Corrected total energy
-83.5091
eV
Raw total energy
-83.5091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0966
eV
DOS at Fermi level
1.8930
Total magnetisation
4.0193
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

TlF2 TlCuF3 LaF3 CuF2

Computed at

2022-06-19 09:29:16.478565

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: agm004496902).

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 agm004496902
data_agm004496902
_cell_length_a     6.93365
_cell_length_b     6.93365
_cell_length_c     6.93365
_cell_angle_alpha  67.38709
_cell_angle_beta   67.38709
_cell_angle_gamma  67.38709
_cell_volume       272.88325
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.61091 0.61091 0.61091 1.00000
  Tl2 Tl 0.38909 0.38909 0.38909 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  F1 F 0.25839 0.25839 0.90324 1.00000
  F2 F 0.86502 0.86502 0.41029 1.00000
  F3 F 0.41029 0.86502 0.86502 1.00000
  F4 F 0.90324 0.25839 0.25839 1.00000
  F5 F 0.86502 0.41029 0.86502 1.00000
  F6 F 0.25839 0.90324 0.25839 1.00000
  F7 F 0.74161 0.74161 0.09676 1.00000
  F8 F 0.13498 0.13498 0.58971 1.00000
  F9 F 0.58971 0.13498 0.13498 1.00000
  F10 F 0.09676 0.74161 0.74161 1.00000
  F11 F 0.13498 0.58971 0.13498 1.00000
  F12 F 0.74161 0.09676 0.74161 1.00000
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