BaLa(Mo3S4)4
Alexandria ALEXAlex-ID: agm021521232 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC12D16_1_spg2
Ba2(Mo2S3)3 La(Mo3S4)2 Mo MoS2
2024-11-01 09:08:08.249757
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021521232).
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 agm021521232
data_agm021521232
_cell_length_a 6.62764
_cell_length_b 6.62076
_cell_length_c 13.30987
_cell_angle_alpha 88.71519
_cell_angle_beta 88.85695
_cell_angle_gamma 88.80108
_cell_volume 583.65188
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.22646 0.42578 0.78590 1.00000
Mo2 Mo 0.23357 0.41173 0.27773 1.00000
Mo3 Mo 0.55959 0.23761 0.71320 1.00000
Mo4 Mo 0.56716 0.22395 0.20565 1.00000
Mo5 Mo 0.41518 0.57044 0.61911 1.00000
Mo6 Mo 0.42198 0.55854 0.11178 1.00000
Mo7 Mo 0.76643 0.58827 0.72227 1.00000
Mo8 Mo 0.77354 0.57422 0.21410 1.00000
Mo9 Mo 0.43284 0.77605 0.79435 1.00000
Mo10 Mo 0.44041 0.76239 0.28680 1.00000
Mo11 Mo 0.57802 0.44146 0.88822 1.00000
Mo12 Mo 0.58482 0.42956 0.38089 1.00000
S1 S 0.24335 0.25657 0.62936 1.00000
S2 S 0.24929 0.24144 0.11959 1.00000
S3 S 0.75071 0.75856 0.88041 1.00000
S4 S 0.75665 0.74343 0.37064 1.00000
S5 S 0.73363 0.39241 0.56617 1.00000
S6 S 0.74801 0.37414 0.06031 1.00000
S7 S 0.12224 0.74445 0.69577 1.00000
S8 S 0.12985 0.73922 0.18650 1.00000
S9 S 0.37510 0.13186 0.87569 1.00000
S10 S 0.38975 0.11854 0.36479 1.00000
S11 S 0.25199 0.62586 0.93969 1.00000
S12 S 0.26637 0.60759 0.43383 1.00000
S13 S 0.87015 0.26078 0.81350 1.00000
S14 S 0.87776 0.25555 0.30423 1.00000
S15 S 0.61025 0.88146 0.63521 1.00000
S16 S 0.62490 0.86814 0.12431 1.00000
