Ca4Tl5Ag
Alexandria ALEXAlex-ID: agm006128982 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_203_spg12
Ca3Tl5 Ca2Ag7 CaTl
2023-10-10 18:15:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006128982).
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 agm006128982
data_agm006128982
_cell_length_a 5.42224
_cell_length_b 6.66021
_cell_length_c 8.63863
_cell_angle_alpha 105.21303
_cell_angle_beta 108.29051
_cell_angle_gamma 89.99980
_cell_volume 284.67076
_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 0.69158 0.29099 0.38316 1.00000
Ca2 Ca 0.09171 0.87565 0.18343 1.00000
Ca3 Ca 0.30842 0.70901 0.61684 1.00000
Ca4 Ca 0.90829 0.12435 0.81657 1.00000
Tl1 Tl 0.29645 0.19691 0.59290 1.00000
Tl2 Tl 0.10708 0.39727 0.21417 1.00000
Tl3 Tl 0.89292 0.60273 0.78583 1.00000
Tl4 Tl 0.50000 0.50000 0.00000 1.00000
Tl5 Tl 0.70355 0.80309 0.40710 1.00000
Ag1 Ag 0.50000 0.00000 0.00000 1.00000
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