Pa2Sn2AsRu4
Alexandria ALEXAlex-ID: agm004567446 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_166_spg139
PaSnRu PaAsRu Pa2SnRu5 Sn7Ru3
2022-06-19 10:03:06.563670
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004567446).
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 agm004567446
data_agm004567446
_cell_length_a 6.38124
_cell_length_b 6.38124
_cell_length_c 6.38124
_cell_angle_alpha 89.60399
_cell_angle_beta 120.22890
_cell_angle_gamma 120.22890
_cell_volume 183.09783
_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 1.00000 0.69342 0.69342 1.00000
Pa2 Pa 0.00000 0.30658 0.30658 1.00000
Sn1 Sn 0.50000 0.75000 0.25000 1.00000
Sn2 Sn 0.50000 0.25000 0.75000 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.00000 0.72652 0.27348 1.00000
Ru2 Ru 0.45303 0.72652 0.72652 1.00000
Ru3 Ru 0.00000 0.27348 0.72652 1.00000
Ru4 Ru 0.54697 0.27348 0.27348 1.00000
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