La7As5S
Alexandria ALEXAlex-ID: agm006080906 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C7_59_spg12
La6As5S La
2023-08-08 09:07:14.962689
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006080906).
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 agm006080906
data_agm006080906
_cell_length_a 4.29681
_cell_length_b 7.47631
_cell_length_c 25.41502
_cell_angle_alpha 91.60818
_cell_angle_beta 90.00000
_cell_angle_gamma 106.70006
_cell_volume 781.66846
_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 0.44318 0.88635 0.24879 1.00000
La2 La 0.55701 0.11402 0.75106 1.00000
La3 La 0.64172 0.28345 0.03681 1.00000
La4 La 0.36001 0.72002 0.96332 1.00000
La5 La 0.36470 0.72939 0.53612 1.00000
La6 La 0.63490 0.26979 0.46377 1.00000
La7 La 0.19000 0.37999 0.18027 1.00000
La8 La 0.81142 0.62285 0.81985 1.00000
La9 La 0.81904 0.63807 0.67818 1.00000
La10 La 0.18080 0.36161 0.32174 1.00000
La11 La 0.92173 0.84346 0.10494 1.00000
La12 La 0.07998 0.15997 0.89510 1.00000
La13 La 0.09216 0.18432 0.60883 1.00000
La14 La 0.90744 0.81489 0.39096 1.00000
As1 As 0.00090 0.00181 0.00003 1.00000
As2 As 0.72267 0.44534 0.92346 1.00000
As3 As 0.27902 0.55803 0.07671 1.00000
As4 As 0.54179 0.08358 0.35183 1.00000
As5 As 0.45796 0.91593 0.64807 1.00000
As6 As 0.99978 0.99956 0.49993 1.00000
As7 As 0.27114 0.54228 0.42591 1.00000
As8 As 0.72851 0.45701 0.57401 1.00000
As9 As 0.44508 0.89015 0.85109 1.00000
As10 As 0.55636 0.11273 0.14907 1.00000
S1 S 0.80194 0.60388 0.27023 1.00000
S2 S 0.19817 0.39634 0.72992 1.00000
