Pa2Sb3(H2Au)2
Alexandria ALEXAlex-ID: agm004490302 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D4_37_spg139
SbAu PaSbH2 Au
2022-06-17 22:14:24.430527
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004490302).
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 agm004490302
data_agm004490302
_cell_length_a 3.99456
_cell_length_b 3.99456
_cell_length_c 12.19031
_cell_angle_alpha 99.42995
_cell_angle_beta 99.42995
_cell_angle_gamma 90.00000
_cell_volume 189.22136
_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
Pa1 Pa 0.42462 0.42462 0.84924 1.00000
Pa2 Pa 0.57538 0.57538 0.15076 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.17572 0.17572 0.35144 1.00000
Sb3 Sb 0.82428 0.82428 0.64856 1.00000
H1 H 0.40468 0.90468 0.80937 1.00000
H2 H 0.90468 0.40468 0.80937 1.00000
H3 H 0.09532 0.59532 0.19063 1.00000
H4 H 0.59532 0.09532 0.19063 1.00000
Au1 Au 0.29661 0.29661 0.59322 1.00000
Au2 Au 0.70339 0.70339 0.40678 1.00000
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