Np2ScAs3
Alexandria ALEXAlex-ID: agm005652841 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
ScAs NpAs
2023-08-24 20:09:05.896899
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652841).
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 agm005652841
data_agm005652841
_cell_length_a 6.97275
_cell_length_b 6.97275
_cell_length_c 12.76114
_cell_angle_alpha 100.45263
_cell_angle_beta 100.45263
_cell_angle_gamma 109.62981
_cell_volume 554.65885
_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
Np1 Np 0.99892 0.49892 0.99783 1.00000
Np2 Np 0.41792 0.41792 0.83584 1.00000
Np3 Np 0.83208 0.33208 0.66416 1.00000
Np4 Np 0.25108 0.25108 0.50217 1.00000
Np5 Np 0.74892 0.74892 0.49783 1.00000
Np6 Np 0.66792 0.16792 0.33584 1.00000
Np7 Np 0.58208 0.58208 0.16416 1.00000
Np8 Np 0.50108 0.00108 0.00217 1.00000
Sc1 Sc 0.91660 0.91660 0.83321 1.00000
Sc2 Sc 0.33340 0.83340 0.66679 1.00000
Sc3 Sc 0.16660 0.66660 0.33321 1.00000
Sc4 Sc 0.08340 0.08340 0.16679 1.00000
As1 As 0.16590 0.67453 0.82987 1.00000
As2 As 0.66397 0.15535 0.82987 1.00000
As3 As 0.08410 0.07547 0.67013 1.00000
As4 As 0.58603 0.59465 0.67013 1.00000
As5 As 0.01094 0.51094 0.50000 1.00000
As6 As 0.48906 0.98906 0.50000 1.00000
As7 As 0.40535 0.41397 0.32987 1.00000
As8 As 0.92453 0.91590 0.32987 1.00000
As9 As 0.84465 0.33603 0.17013 1.00000
As10 As 0.32547 0.83410 0.17013 1.00000
As11 As 0.23906 0.23906 1.00000 1.00000
As12 As 0.76094 0.76094 0.00000 1.00000
