LaNd2Si2Se8Br
Alexandria ALEXAlex-ID: agm010225983 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E8_41_spg15
LaBr3 Nd4(SiSe4)3 La4(SiSe4)3
2025-03-13 01:15:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010225983).
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 agm010225983
data_agm010225983
_cell_length_a 9.42039
_cell_length_b 9.42039
_cell_length_c 11.58073
_cell_angle_alpha 80.45064
_cell_angle_beta 99.54936
_cell_angle_gamma 129.98370
_cell_volume 774.15885
_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
La1 La 0.36485 0.36485 0.25000 1.00000
La2 La 0.63515 0.63515 0.75000 1.00000
Nd1 Nd 0.65974 0.07883 0.31858 1.00000
Nd2 Nd 0.07883 0.65974 0.18142 1.00000
Nd3 Nd 0.34026 0.92117 0.68142 1.00000
Nd4 Nd 0.92117 0.34026 0.81858 1.00000
Si1 Si 0.37920 0.69884 0.97544 1.00000
Si2 Si 0.69884 0.37920 0.52456 1.00000
Si3 Si 0.62080 0.30116 0.02456 1.00000
Si4 Si 0.30116 0.62080 0.47544 1.00000
Se1 Se 0.62221 0.90610 0.86023 1.00000
Se2 Se 0.90610 0.62221 0.63977 1.00000
Se3 Se 0.37779 0.09390 0.13977 1.00000
Se4 Se 0.09390 0.37779 0.36023 1.00000
Se5 Se 0.26146 0.40146 0.96222 1.00000
Se6 Se 0.40146 0.26146 0.53778 1.00000
Se7 Se 0.73854 0.59854 0.03778 1.00000
Se8 Se 0.59854 0.73854 0.46222 1.00000
Se9 Se 0.45600 0.74318 0.17147 1.00000
Se10 Se 0.74318 0.45600 0.32853 1.00000
Se11 Se 0.54400 0.25682 0.82853 1.00000
Se12 Se 0.25682 0.54400 0.67147 1.00000
Se13 Se 0.15192 0.72505 0.91131 1.00000
Se14 Se 0.72505 0.15192 0.58869 1.00000
Se15 Se 0.84808 0.27495 0.08869 1.00000
Se16 Se 0.27495 0.84808 0.41131 1.00000
Br1 Br 0.00086 0.00086 0.75000 1.00000
Br2 Br 0.99914 0.99914 0.25000 1.00000
