Pr3Bi2As
Alexandria ALEXAlex-ID: agm005759224 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
PrBi PrAs
2023-08-07 04:56:33.637940
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759224).
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 agm005759224
data_agm005759224
_cell_length_a 7.85745
_cell_length_b 7.85745
_cell_length_c 14.27765
_cell_angle_alpha 100.60608
_cell_angle_beta 100.60608
_cell_angle_gamma 109.33620
_cell_volume 788.52143
_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 0.16390 0.67854 0.82655 1.00000
Pr2 Pr 0.66265 0.14801 0.82655 1.00000
Pr3 Pr 0.08610 0.07146 0.67345 1.00000
Pr4 Pr 0.58735 0.60199 0.67345 1.00000
Pr5 Pr 0.01823 0.51823 0.50000 1.00000
Pr6 Pr 0.48177 0.98177 0.50000 1.00000
Pr7 Pr 0.39801 0.41265 0.32655 1.00000
Pr8 Pr 0.92854 0.91390 0.32655 1.00000
Pr9 Pr 0.85199 0.33735 0.17345 1.00000
Pr10 Pr 0.32146 0.83610 0.17345 1.00000
Pr11 Pr 0.23177 0.23177 1.00000 1.00000
Pr12 Pr 0.76823 0.76823 0.00000 1.00000
Bi1 Bi 0.99832 0.49832 0.99664 1.00000
Bi2 Bi 0.41891 0.41891 0.83783 1.00000
Bi3 Bi 0.83109 0.33109 0.66217 1.00000
Bi4 Bi 0.25168 0.25168 0.50336 1.00000
Bi5 Bi 0.74832 0.74832 0.49664 1.00000
Bi6 Bi 0.66891 0.16891 0.33783 1.00000
Bi7 Bi 0.58109 0.58109 0.16217 1.00000
Bi8 Bi 0.50168 0.00168 0.00336 1.00000
As1 As 0.91659 0.91659 0.83318 1.00000
As2 As 0.33341 0.83341 0.66682 1.00000
As3 As 0.16659 0.66659 0.33318 1.00000
As4 As 0.08341 0.08341 0.16682 1.00000
