Er3NpS6
Alexandria ALEXAlex-ID: agm003578490 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_553_spg11
Er2S3 Np2S3
2022-04-24 22:37:59.584947
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003578490).
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 agm003578490
data_agm003578490
_cell_length_a 3.92387
_cell_length_b 10.99437
_cell_length_c 11.18783
_cell_angle_alpha 108.68058
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 457.22133
_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
Er1 Er 0.75000 0.43511 0.83297 1.00000
Er2 Er 0.25000 0.56489 0.16703 1.00000
Er3 Er 0.75000 0.68016 0.50211 1.00000
Er4 Er 0.25000 0.31984 0.49789 1.00000
Er5 Er 0.75000 0.15927 0.08357 1.00000
Er6 Er 0.25000 0.84073 0.91643 1.00000
Np1 Np 0.75000 0.04793 0.69079 1.00000
Np2 Np 0.25000 0.95207 0.30921 1.00000
S1 S 0.75000 0.47791 0.61286 1.00000
S2 S 0.25000 0.52209 0.38714 1.00000
S3 S 0.75000 0.91827 0.09832 1.00000
S4 S 0.25000 0.08173 0.90168 1.00000
S5 S 0.75000 0.39667 0.06289 1.00000
S6 S 0.25000 0.60333 0.93711 1.00000
S7 S 0.75000 0.74216 0.27472 1.00000
S8 S 0.25000 0.25784 0.72528 1.00000
S9 S 0.75000 0.11460 0.46125 1.00000
S10 S 0.25000 0.88540 0.53875 1.00000
S11 S 0.75000 0.80651 0.75031 1.00000
S12 S 0.25000 0.19349 0.24969 1.00000
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