Ca2NdSnS4Br3
Alexandria ALEXAlex-ID: agm011189072 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E4_10_spg36
SnS2 Nd2SnS5 CaBr2 Ca2SnS4
2025-01-03 14:59:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011189072).
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 agm011189072
data_agm011189072
_cell_length_a 10.16786
_cell_length_b 6.52662
_cell_length_c 10.21989
_cell_angle_alpha 90.00000
_cell_angle_beta 119.51332
_cell_angle_gamma 90.00000
_cell_volume 590.20656
_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
Ca1 Ca 0.74069 0.42178 0.35692 1.00000
Ca2 Ca 0.11368 0.42129 0.26696 1.00000
Ca3 Ca 0.25931 0.92178 0.64308 1.00000
Ca4 Ca 0.88632 0.92129 0.73304 1.00000
Nd1 Nd 0.65257 0.41717 0.88341 1.00000
Nd2 Nd 0.34743 0.91717 0.11659 1.00000
Sn1 Sn 0.16564 0.49311 0.82897 1.00000
Sn2 Sn 0.83436 0.99311 0.17103 1.00000
S1 S 0.16865 0.12242 0.83551 1.00000
S2 S 0.83135 0.62242 0.16449 1.00000
S3 S 0.92360 0.16299 0.01783 1.00000
S4 S 0.58855 0.15943 0.07263 1.00000
S5 S 0.98283 0.15819 0.41047 1.00000
S6 S 0.07640 0.66299 0.98217 1.00000
S7 S 0.41145 0.65943 0.92737 1.00000
S8 S 0.01717 0.65819 0.58953 1.00000
Br1 Br 0.35960 0.33183 0.61282 1.00000
Br2 Br 0.74811 0.33213 0.64591 1.00000
Br3 Br 0.39035 0.33023 0.25102 1.00000
Br4 Br 0.64040 0.83183 0.38718 1.00000
Br5 Br 0.25189 0.83213 0.35409 1.00000
Br6 Br 0.60965 0.83023 0.74898 1.00000
