Na2TlCuCl4
Alexandria ALEXAlex-ID: agm004778751 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_342_spg63
Tl(CuCl2)2 TlCl NaCl Cu
2022-07-17 06:17:33.291316
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004778751).
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
@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…
# CIF generated by HEAS from Alexandria entry agm004778751
data_agm004778751
_cell_length_a 4.03086
_cell_length_b 7.18187
_cell_length_c 14.39793
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.29766
_cell_volume 400.05883
_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
Na1 Na 0.37351 0.74703 0.55146 1.00000
Na2 Na 0.62649 0.25297 0.05146 1.00000
Na3 Na 0.62649 0.25297 0.44854 1.00000
Na4 Na 0.37351 0.74703 0.94854 1.00000
Tl1 Tl 0.11617 0.23234 0.75000 1.00000
Tl2 Tl 0.88383 0.76766 0.25000 1.00000
Cu1 Cu 0.83045 0.66090 0.75000 1.00000
Cu2 Cu 0.16955 0.33910 0.25000 1.00000
Cl1 Cl 0.26151 0.52302 0.11480 1.00000
Cl2 Cl 0.73849 0.47698 0.61480 1.00000
Cl3 Cl 0.73849 0.47698 0.88520 1.00000
Cl4 Cl 0.26151 0.52302 0.38520 1.00000
Cl5 Cl 0.00000 0.00000 0.50000 1.00000
Cl6 Cl 0.00000 0.00000 0.00000 1.00000
Cl7 Cl 0.42210 0.84420 0.75000 1.00000
Cl8 Cl 0.57790 0.15580 0.25000 1.00000
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