PmAs2Pd3
Alexandria ALEXAlex-ID: agm003426751 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_851_spg12
PmAs2Pd3
2022-02-12 14:51:41.408533
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003426751).
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 agm003426751
data_agm003426751
_cell_length_a 4.27440
_cell_length_b 8.10817
_cell_length_c 7.52770
_cell_angle_alpha 116.28385
_cell_angle_beta 90.00000
_cell_angle_gamma 105.28295
_cell_volume 223.58193
_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
Pm1 Pm 0.85065 0.70131 0.93068 1.00000
Pm2 Pm 0.14935 0.29869 0.06932 1.00000
As1 As 0.48738 0.97475 0.82212 1.00000
As2 As 0.51262 0.02525 0.17788 1.00000
As3 As 0.80278 0.60557 0.27641 1.00000
As4 As 0.19722 0.39443 0.72359 1.00000
Pd1 Pd 0.31298 0.62596 0.58548 1.00000
Pd2 Pd 0.94905 0.89810 0.62341 1.00000
Pd3 Pd 0.60545 0.21089 0.68328 1.00000
Pd4 Pd 0.39455 0.78911 0.31672 1.00000
Pd5 Pd 0.05095 0.10190 0.37659 1.00000
Pd6 Pd 0.68702 0.37404 0.41452 1.00000
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