PrSm2As3
Alexandria ALEXAlex-ID: agm030956548 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2988_spg70
SmAs PrAs
2025-01-14 06:44:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030956548).
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 agm030956548
data_agm030956548
_cell_length_a 14.07263
_cell_length_b 13.42253
_cell_length_c 7.35022
_cell_angle_alpha 79.44302
_cell_angle_beta 69.66205
_cell_angle_gamma 30.89493
_cell_volume 649.08730
_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
Pr1 Pr 0.91676 0.91676 0.08324 1.00000
Pr2 Pr 0.33324 0.33324 0.16676 1.00000
Pr3 Pr 0.16676 0.16676 0.33324 1.00000
Pr4 Pr 0.08324 0.08324 0.91676 1.00000
Sm1 Sm 0.00036 0.00036 0.49964 1.00000
Sm2 Sm 0.41640 0.41640 0.58360 1.00000
Sm3 Sm 0.83360 0.83360 0.66640 1.00000
Sm4 Sm 0.24964 0.24964 0.75036 1.00000
Sm5 Sm 0.75036 0.75036 0.24964 1.00000
Sm6 Sm 0.66640 0.66640 0.83360 1.00000
Sm7 Sm 0.58360 0.58360 0.41640 1.00000
Sm8 Sm 0.49964 0.49964 0.00036 1.00000
As1 As 0.66758 0.16727 0.82859 1.00000
As2 As 0.16727 0.66758 0.33657 1.00000
As3 As 0.58242 0.08273 0.42141 1.00000
As4 As 0.08273 0.58242 0.91343 1.00000
As5 As 0.50412 0.99588 0.99588 1.00000
As6 As 0.99588 0.50412 0.50412 1.00000
As7 As 0.91343 0.42141 0.08273 1.00000
As8 As 0.42141 0.91343 0.58242 1.00000
As9 As 0.33657 0.82859 0.16727 1.00000
As10 As 0.82859 0.33657 0.66758 1.00000
As11 As 0.74588 0.25412 0.25412 1.00000
As12 As 0.25412 0.74588 0.74588 1.00000
