Ca4TlP
Alexandria ALEXAlex-ID: agm005809268 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1160_spg15
Ca2Tl Ca5P3 Ca8Tl3
2023-07-31 02:27:20.793444
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809268).
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 agm005809268
data_agm005809268
_cell_length_a 6.77216
_cell_length_b 8.19729
_cell_length_c 8.19729
_cell_angle_alpha 110.18253
_cell_angle_beta 105.94485
_cell_angle_gamma 105.94484
_cell_volume 374.68788
_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 0.79955 0.65125 0.78402 1.00000
Ca2 Ca 0.06945 0.94435 0.28089 1.00000
Ca3 Ca 0.70045 0.21598 0.34875 1.00000
Ca4 Ca 0.43055 0.71911 0.05565 1.00000
Ca5 Ca 0.56945 0.28089 0.94435 1.00000
Ca6 Ca 0.29955 0.78402 0.65125 1.00000
Ca7 Ca 0.93055 0.05565 0.71911 1.00000
Ca8 Ca 0.20045 0.34875 0.21598 1.00000
Tl1 Tl 0.75000 0.63423 0.36577 1.00000
Tl2 Tl 0.25000 0.36577 0.63423 1.00000
P1 P 0.25000 0.99267 0.00733 1.00000
P2 P 0.75000 0.00733 0.99267 1.00000
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