U3TaAs5
Alexandria ALEXAlex-ID: agm047932453 · Space group: P6_3/mcm (#193)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_541_spg12
U3As4 TaAs
2024-08-25 04:11:34.838864
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047932453).
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 agm047932453
data_agm047932453
_cell_length_a 8.51233
_cell_length_b 8.51233
_cell_length_c 5.73246
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 359.72345
_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 0.38367 0.00000 0.75000 1.00000
U2 U 0.61633 0.61633 0.75000 1.00000
U3 U 0.00000 0.38367 0.75000 1.00000
U4 U 0.61633 0.00000 0.25000 1.00000
U5 U 0.38367 0.38367 0.25000 1.00000
U6 U 0.00000 0.61633 0.25000 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.00000 0.00000 0.50000 1.00000
As1 As 0.33333 0.66667 0.00000 1.00000
As2 As 0.66667 0.33333 0.50000 1.00000
As3 As 0.66667 0.33333 0.00000 1.00000
As4 As 0.33333 0.66667 0.50000 1.00000
As5 As 0.73236 0.00000 0.75000 1.00000
As6 As 0.26764 0.26764 0.75000 1.00000
As7 As 0.00000 0.73236 0.75000 1.00000
As8 As 0.26764 0.00000 0.25000 1.00000
As9 As 0.73236 0.73236 0.25000 1.00000
As10 As 0.00000 0.26764 0.25000 1.00000
Get direct link