Ba2SmAs3Pd7
Alexandria ALEXAlex-ID: agm020072693 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D7_53_spg22
Sm3As4Pd7 BaAsPd3 BaSm(AsPd)2 Sm8AsPd24
2024-08-25 04:40:44.773515
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020072693).
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 agm020072693
data_agm020072693
_cell_length_a 14.45563
_cell_length_b 14.45563
_cell_length_c 14.45563
_cell_angle_alpha 162.36214
_cell_angle_beta 162.36214
_cell_angle_gamma 25.04422
_cell_volume 277.24842
_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
Ba1 Ba 0.83578 0.83578 0.00000 1.00000
Ba2 Ba 0.16422 0.16422 0.00000 1.00000
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
As1 As 0.61430 0.61430 0.00000 1.00000
As2 As 0.38570 0.38570 0.00000 1.00000
As3 As 0.75000 0.25000 0.50000 1.00000
Pd1 Pd 0.56861 0.06861 0.50000 1.00000
Pd2 Pd 0.06935 0.56935 0.50000 1.00000
Pd3 Pd 0.43065 0.93065 0.50000 1.00000
Pd4 Pd 0.93139 0.43139 0.50000 1.00000
Pd5 Pd 0.70696 0.70696 0.00000 1.00000
Pd6 Pd 0.29304 0.29304 0.00000 1.00000
Pd7 Pd 0.50000 0.50000 0.00000 1.00000
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