Pr3AsP2
Alexandria ALEXAlex-ID: agm019974446 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_359_spg14
PrAs PrP
2025-04-15 07:51:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019974446).
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 agm019974446
data_agm019974446
_cell_length_a 5.99154
_cell_length_b 8.47276
_cell_length_c 12.73433
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 646.45749
_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 0.75000 0.62937 0.58501 1.00000
Pr2 Pr 0.75000 0.12937 0.91499 1.00000
Pr3 Pr 0.75000 0.62086 0.91425 1.00000
Pr4 Pr 0.75000 0.12086 0.58575 1.00000
Pr5 Pr 0.75000 0.62510 0.25076 1.00000
Pr6 Pr 0.75000 0.12510 0.24924 1.00000
Pr7 Pr 0.25000 0.87490 0.75076 1.00000
Pr8 Pr 0.25000 0.37490 0.74924 1.00000
Pr9 Pr 0.25000 0.87914 0.41425 1.00000
Pr10 Pr 0.25000 0.37914 0.08575 1.00000
Pr11 Pr 0.25000 0.87063 0.08501 1.00000
Pr12 Pr 0.25000 0.37063 0.41499 1.00000
As1 As 0.75000 0.87437 0.08209 1.00000
As2 As 0.75000 0.37437 0.41791 1.00000
As3 As 0.25000 0.62563 0.58209 1.00000
As4 As 0.25000 0.12563 0.91791 1.00000
P1 P 0.75000 0.87504 0.75108 1.00000
P2 P 0.75000 0.37504 0.74892 1.00000
P3 P 0.75000 0.87573 0.41647 1.00000
P4 P 0.75000 0.37573 0.08353 1.00000
P5 P 0.25000 0.62427 0.91647 1.00000
P6 P 0.25000 0.12427 0.58353 1.00000
P7 P 0.25000 0.62496 0.25108 1.00000
P8 P 0.25000 0.12496 0.24892 1.00000
