CaTa5
Alexandria ALEXAlex-ID: agm005444586 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_2_spg8
Ta Ca
2023-03-19 07:06:08.332015
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005444586).
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
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# CIF generated by HEAS from Alexandria entry agm005444586
data_agm005444586
_cell_length_a 6.07822
_cell_length_b 6.07822
_cell_length_c 7.46023
_cell_angle_alpha 77.60563
_cell_angle_beta 77.60563
_cell_angle_gamma 26.47851
_cell_volume 119.86247
_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 0.00820 0.00820 0.97892 1.00000
Ta1 Ta 0.33592 0.33592 0.32797 1.00000
Ta2 Ta 0.68236 0.68236 0.63900 1.00000
Ta3 Ta 0.60562 0.60562 0.30798 1.00000
Ta4 Ta 0.93818 0.93818 0.61450 1.00000
Ta5 Ta 0.26305 0.26305 0.96496 1.00000
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