CeScNiS3
Alexandria ALEXAlex-ID: agm024159366 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_277_spg62
CeScNiS3
2025-04-01 22:17:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024159366).
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 agm024159366
data_agm024159366
_cell_length_a 3.73746
_cell_length_b 9.56868
_cell_length_c 12.27943
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 439.14470
_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
Ce1 Ce 0.25000 0.25945 0.49919 1.00000
Ce2 Ce 0.25000 0.75945 0.00081 1.00000
Ce3 Ce 0.75000 0.74055 0.50081 1.00000
Ce4 Ce 0.75000 0.24055 0.99919 1.00000
Sc1 Sc 0.25000 0.50839 0.75235 1.00000
Sc2 Sc 0.25000 0.00839 0.74765 1.00000
Sc3 Sc 0.75000 0.49161 0.24765 1.00000
Sc4 Sc 0.75000 0.99161 0.25235 1.00000
Ni1 Ni 0.25000 0.24290 0.22527 1.00000
Ni2 Ni 0.25000 0.74290 0.27473 1.00000
Ni3 Ni 0.75000 0.75710 0.77473 1.00000
Ni4 Ni 0.75000 0.25710 0.72527 1.00000
S1 S 0.25000 0.25630 0.82814 1.00000
S2 S 0.25000 0.75630 0.67186 1.00000
S3 S 0.75000 0.74370 0.17186 1.00000
S4 S 0.75000 0.24370 0.32814 1.00000
S5 S 0.25000 0.42496 0.10743 1.00000
S6 S 0.25000 0.92496 0.39257 1.00000
S7 S 0.75000 0.57504 0.89257 1.00000
S8 S 0.75000 0.07504 0.60743 1.00000
S9 S 0.25000 0.05845 0.11023 1.00000
S10 S 0.25000 0.55845 0.38977 1.00000
S11 S 0.75000 0.94155 0.88977 1.00000
S12 S 0.75000 0.44155 0.61023 1.00000
