Zr5Pa3As8
Alexandria ALEXAlex-ID: agm009332806 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C8_29_spg166
ZrPaAs2 ZrAs
2024-04-21 07:10:06.064541
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009332806).
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 agm009332806
data_agm009332806
_cell_length_a 7.85624
_cell_length_b 7.85624
_cell_length_c 7.85624
_cell_angle_alpha 60.99955
_cell_angle_beta 60.99955
_cell_angle_gamma 60.99955
_cell_volume 350.58941
_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
Zr1 Zr 0.00000 0.50000 0.50000 1.00000
Zr2 Zr 0.50000 0.50000 0.00000 1.00000
Zr3 Zr 0.00000 0.00000 0.00000 1.00000
Zr4 Zr 0.50000 0.00000 0.50000 1.00000
Zr5 Zr 0.50000 0.50000 0.50000 1.00000
Pa1 Pa 0.00000 0.50000 0.00000 1.00000
Pa2 Pa 0.00000 0.00000 0.50000 1.00000
Pa3 Pa 0.50000 0.00000 0.00000 1.00000
As1 As 0.25031 0.25031 0.74162 1.00000
As2 As 0.74162 0.25031 0.25031 1.00000
As3 As 0.25031 0.74162 0.25031 1.00000
As4 As 0.74490 0.74490 0.74490 1.00000
As5 As 0.74969 0.74969 0.25838 1.00000
As6 As 0.25838 0.74969 0.74969 1.00000
As7 As 0.74969 0.25838 0.74969 1.00000
As8 As 0.25510 0.25510 0.25510 1.00000
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