AcPS
Alexandria ALEXAlex-ID: agm005672522 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_269_spg62
AcPS
2023-06-18 06:41:02.914170
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672522).
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 agm005672522
data_agm005672522
_cell_length_a 5.81039
_cell_length_b 5.93271
_cell_length_c 17.81116
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 613.97466
_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
Ac1 Ac 0.25000 0.47962 0.15013 1.00000
Ac2 Ac 0.75000 0.02038 0.65013 1.00000
Ac3 Ac 0.25000 0.97962 0.34987 1.00000
Ac4 Ac 0.75000 0.52038 0.84987 1.00000
Ac5 Ac 0.25000 0.01866 0.86352 1.00000
Ac6 Ac 0.75000 0.48134 0.36352 1.00000
Ac7 Ac 0.25000 0.51866 0.63648 1.00000
Ac8 Ac 0.75000 0.98134 0.13648 1.00000
P1 P 0.05330 0.18221 0.49738 1.00000
P2 P 0.94670 0.31779 0.99738 1.00000
P3 P 0.44670 0.68221 0.00262 1.00000
P4 P 0.55330 0.81779 0.50262 1.00000
P5 P 0.94670 0.81779 0.50262 1.00000
P6 P 0.05330 0.68221 0.00262 1.00000
P7 P 0.55330 0.31779 0.99738 1.00000
P8 P 0.44670 0.18221 0.49738 1.00000
S1 S 0.25000 0.48394 0.32066 1.00000
S2 S 0.75000 0.01606 0.82066 1.00000
S3 S 0.25000 0.98394 0.17934 1.00000
S4 S 0.75000 0.51606 0.67934 1.00000
S5 S 0.25000 0.01613 0.68981 1.00000
S6 S 0.75000 0.48387 0.18981 1.00000
S7 S 0.25000 0.51613 0.81019 1.00000
S8 S 0.75000 0.98387 0.31019 1.00000
