ScPa2As3
Alexandria ALEXAlex-ID: agm005652885 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_935_spg12
Sc5PaAs6 PaAs
2023-08-24 19:49:50.710648
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652885).
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 agm005652885
data_agm005652885
_cell_length_a 6.98097
_cell_length_b 6.98097
_cell_length_c 6.97730
_cell_angle_alpha 99.65414
_cell_angle_beta 99.65412
_cell_angle_gamma 120.04876
_cell_volume 277.25655
_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
Sc1 Sc 0.00069 0.99931 1.00000 1.00000
Sc2 Sc 0.66597 0.33403 0.00000 1.00000
Pa1 Pa 0.83334 0.16666 0.50000 1.00000
Pa2 Pa 0.33333 0.66667 0.00000 1.00000
Pa3 Pa 0.16961 0.83039 0.50000 1.00000
Pa4 Pa 0.49707 0.50293 0.50000 1.00000
As1 As 0.59792 0.93125 0.76417 1.00000
As2 As 0.06875 0.40208 0.23582 1.00000
As3 As 0.91078 0.58657 0.75973 1.00000
As4 As 0.25323 0.24410 0.75973 1.00000
As5 As 0.41343 0.08922 0.24027 1.00000
As6 As 0.75590 0.74677 0.24027 1.00000
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