BaAcS14
Alexandria ALEXAlex-ID: agm005757602 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_110_spg15
BaS5 AcS2 BaS18
2023-07-21 00:56:51.709704
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757602).
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 agm005757602
data_agm005757602
_cell_length_a 10.97677
_cell_length_b 11.57860
_cell_length_c 11.57861
_cell_angle_alpha 45.03228
_cell_angle_beta 70.88622
_cell_angle_gamma 70.88623
_cell_volume 973.55495
_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 0.25000 0.45057 0.04943 1.00000
Ba2 Ba 0.75000 0.54943 0.95057 1.00000
Ac1 Ac 0.50000 0.00000 0.50000 1.00000
Ac2 Ac 0.00000 0.00000 0.50000 1.00000
S1 S 0.60828 0.47461 0.48629 1.00000
S2 S 0.39172 0.52539 0.51371 1.00000
S3 S 0.10828 0.98629 0.97461 1.00000
S4 S 0.89172 0.01371 0.02539 1.00000
S5 S 0.19945 0.98833 0.65963 1.00000
S6 S 0.80055 0.01167 0.34037 1.00000
S7 S 0.69945 0.15963 0.48833 1.00000
S8 S 0.30055 0.84037 0.51167 1.00000
S9 S 0.15433 0.12654 0.73154 1.00000
S10 S 0.84567 0.87346 0.26846 1.00000
S11 S 0.65433 0.23154 0.62654 1.00000
S12 S 0.34567 0.76846 0.37346 1.00000
S13 S 0.88186 0.49956 0.20974 1.00000
S14 S 0.52040 0.50110 0.79409 1.00000
S15 S 0.38186 0.70974 0.99956 1.00000
S16 S 0.02040 0.29409 0.00110 1.00000
S17 S 0.11814 0.50044 0.79026 1.00000
S18 S 0.47960 0.49890 0.20591 1.00000
S19 S 0.61814 0.29026 0.00044 1.00000
S20 S 0.97960 0.70591 0.99890 1.00000
S21 S 0.52268 0.85815 0.83819 1.00000
S22 S 0.15433 0.14748 0.15947 1.00000
S23 S 0.02268 0.33819 0.35815 1.00000
S24 S 0.65433 0.65947 0.64748 1.00000
S25 S 0.47732 0.14185 0.16181 1.00000
S26 S 0.84567 0.85252 0.84053 1.00000
S27 S 0.97732 0.66181 0.64185 1.00000
S28 S 0.34567 0.34053 0.35252 1.00000
