U3AsP2
Alexandria ALEXAlex-ID: agm030976787 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
U4As3P UP
2025-04-15 08:01:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030976787).
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 agm030976787
data_agm030976787
_cell_length_a 13.18944
_cell_length_b 12.57436
_cell_length_c 6.89671
_cell_angle_alpha 79.46295
_cell_angle_beta 69.60116
_cell_angle_gamma 30.93589
_cell_volume 534.89728
_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
U1 U 0.16892 0.66836 0.32151 1.00000
U2 U 0.66836 0.16892 0.84121 1.00000
U3 U 0.08108 0.58164 0.92849 1.00000
U4 U 0.58164 0.08108 0.40879 1.00000
U5 U 0.01109 0.48891 0.48891 1.00000
U6 U 0.48891 0.01109 0.01109 1.00000
U7 U 0.40879 0.92849 0.58164 1.00000
U8 U 0.92849 0.40879 0.08108 1.00000
U9 U 0.84121 0.32151 0.66836 1.00000
U10 U 0.32151 0.84121 0.16892 1.00000
U11 U 0.23891 0.76109 0.76109 1.00000
U12 U 0.76109 0.23891 0.23891 1.00000
As1 As 0.41666 0.41666 0.58334 1.00000
As2 As 0.83334 0.83334 0.66666 1.00000
As3 As 0.66666 0.66666 0.83334 1.00000
As4 As 0.58334 0.58334 0.41666 1.00000
P1 P 0.50141 0.50141 0.99859 1.00000
P2 P 0.91497 0.91497 0.08503 1.00000
P3 P 0.33503 0.33503 0.16497 1.00000
P4 P 0.74859 0.74859 0.25141 1.00000
P5 P 0.25141 0.25141 0.74859 1.00000
P6 P 0.16497 0.16497 0.33503 1.00000
P7 P 0.08503 0.08503 0.91497 1.00000
P8 P 0.99859 0.99859 0.50141 1.00000
