Pm2YAs3
Alexandria ALEXAlex-ID: agm019705168 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2552_spg62
YAs PmAs
2025-02-06 20:57:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019705168).
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 agm019705168
data_agm019705168
_cell_length_a 5.94111
_cell_length_b 8.39008
_cell_length_c 12.62268
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 629.19549
_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 0.25000 0.37488 0.74860 1.00000
Pm2 Pm 0.25000 0.87488 0.75140 1.00000
Pm3 Pm 0.25000 0.37367 0.41703 1.00000
Pm4 Pm 0.25000 0.87367 0.08297 1.00000
Pm5 Pm 0.75000 0.12633 0.91703 1.00000
Pm6 Pm 0.75000 0.62633 0.58297 1.00000
Pm7 Pm 0.75000 0.12512 0.24860 1.00000
Pm8 Pm 0.75000 0.62512 0.25140 1.00000
Y1 Y 0.25000 0.37584 0.08420 1.00000
Y2 Y 0.25000 0.87584 0.41580 1.00000
Y3 Y 0.75000 0.12416 0.58420 1.00000
Y4 Y 0.75000 0.62416 0.91580 1.00000
As1 As 0.25000 0.12111 0.58188 1.00000
As2 As 0.25000 0.62111 0.91812 1.00000
As3 As 0.25000 0.12867 0.91870 1.00000
As4 As 0.25000 0.62867 0.58130 1.00000
As5 As 0.25000 0.12487 0.24944 1.00000
As6 As 0.25000 0.62487 0.25056 1.00000
As7 As 0.75000 0.37513 0.74944 1.00000
As8 As 0.75000 0.87513 0.75056 1.00000
As9 As 0.75000 0.37133 0.41870 1.00000
As10 As 0.75000 0.87133 0.08130 1.00000
As11 As 0.75000 0.37889 0.08188 1.00000
As12 As 0.75000 0.87889 0.41812 1.00000
