Li4Ca3Tl4
Alexandria ALEXAlex-ID: agm005696772 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_25_spg71
LiCa6Tl5 Li8Tl3 CaTl
2023-07-02 00:54:25.603847
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696772).
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 agm005696772
data_agm005696772
_cell_length_a 3.58347
_cell_length_b 4.96553
_cell_length_c 16.03783
_cell_angle_alpha 81.09014
_cell_angle_beta 83.60461
_cell_angle_gamma 90.10919
_cell_volume 280.12263
_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
Li1 Li 0.59381 0.09414 0.81251 1.00000
Li2 Li 0.26084 0.26009 0.47919 1.00000
Li3 Li 0.73919 0.73993 0.52081 1.00000
Li4 Li 0.40622 0.90589 0.18749 1.00000
Ca1 Ca 0.14338 0.64335 0.71422 1.00000
Ca2 Ca 0.85664 0.35667 0.28579 1.00000
Ca3 Ca 0.00002 0.00002 1.00000 1.00000
Tl1 Tl 0.55115 0.55096 0.89809 1.00000
Tl2 Tl 0.44889 0.44908 0.10189 1.00000
Tl3 Tl 0.31311 0.81387 0.37144 1.00000
Tl4 Tl 0.68690 0.18614 0.62858 1.00000
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