CaHo(PaAs2)2
Alexandria ALEXAlex-ID: agm004862371 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_35_spg8
Ho5PaAs6 Ca2PaAs3 PaAs
2022-07-18 01:02:38.071913
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004862371).
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 agm004862371
data_agm004862371
_cell_length_a 5.81575
_cell_length_b 5.81574
_cell_length_c 7.15016
_cell_angle_alpha 113.99730
_cell_angle_beta 113.99754
_cell_angle_gamma 89.99846
_cell_volume 197.83646
_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 0.50000 0.50000 0.00000 1.00000
Ho1 Ho 0.75000 0.25000 0.50000 1.00000
Pa1 Pa 0.25000 0.75000 0.50000 1.00000
Pa2 Pa 0.00000 0.00000 0.00000 1.00000
As1 As 0.00185 0.50185 0.00369 1.00000
As2 As 0.49815 0.99815 0.99631 1.00000
As3 As 0.75418 0.75418 0.50836 1.00000
As4 As 0.24582 0.24582 0.49164 1.00000
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