Ca4TlGa
Alexandria ALEXAlex-ID: agm005807315 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1218_spg15
Ca5TlGa2 Ca28Ga11 Ca8Tl3
2023-07-27 08:30:48.250022
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807315).
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 agm005807315
data_agm005807315
_cell_length_a 6.04539
_cell_length_b 8.58822
_cell_length_c 8.58822
_cell_angle_alpha 113.16049
_cell_angle_beta 101.05778
_cell_angle_gamma 101.05778
_cell_volume 384.29628
_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
Ca1 Ca 0.84261 0.62841 0.77434 1.00000
Ca2 Ca 0.06530 0.94158 0.29389 1.00000
Ca3 Ca 0.65739 0.22566 0.37159 1.00000
Ca4 Ca 0.43470 0.70611 0.05842 1.00000
Ca5 Ca 0.56530 0.29389 0.94158 1.00000
Ca6 Ca 0.34261 0.77434 0.62841 1.00000
Ca7 Ca 0.93470 0.05842 0.70611 1.00000
Ca8 Ca 0.15739 0.37159 0.22566 1.00000
Tl1 Tl 0.75000 0.63216 0.36784 1.00000
Tl2 Tl 0.25000 0.36784 0.63216 1.00000
Ga1 Ga 0.25000 0.99794 0.00206 1.00000
Ga2 Ga 0.75000 0.00206 0.99794 1.00000
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