CaTaPb2
Alexandria ALEXAlex-ID: agm002812634 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_234_spg122
CaPb3 Ta CaPb
2016-12-28 17:41:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002812634).
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 agm002812634
data_agm002812634
_cell_length_a 4.90012
_cell_length_b 4.90012
_cell_length_c 10.70148
_cell_angle_alpha 76.76499
_cell_angle_beta 76.76499
_cell_angle_gamma 90.00000
_cell_volume 243.11347
_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
Pb1 Pb 0.68233 0.12500 0.25000 1.00000
Pb2 Pb 0.06767 0.62500 0.25000 1.00000
Pb3 Pb 0.37500 0.31767 0.75000 1.00000
Pb4 Pb 0.87500 0.93233 0.75000 1.00000
Ca1 Ca 0.50000 0.50000 0.00000 1.00000
Ca2 Ca 0.25000 0.75000 0.50000 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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