Ba2S7
Alexandria ALEXAlex-ID: agm009676750 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B7_188_spg8
BaS5 BaS3
2024-04-06 15:06:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009676750).
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 agm009676750
data_agm009676750
_cell_length_a 7.65703
_cell_length_b 7.65703
_cell_length_c 10.28509
_cell_angle_alpha 76.36564
_cell_angle_beta 76.36564
_cell_angle_gamma 98.05721
_cell_volume 557.14456
_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 0.81255 0.21260 0.01286 1.00000
Ba2 Ba 0.26263 0.79329 0.49227 1.00000
Ba3 Ba 0.21260 0.81255 0.01286 1.00000
Ba4 Ba 0.79329 0.26263 0.49227 1.00000
S1 S 0.71244 0.71244 0.91581 1.00000
S2 S 0.25306 0.25306 0.05050 1.00000
S3 S 0.81599 0.81599 0.45953 1.00000
S4 S 0.25008 0.25008 0.55869 1.00000
S5 S 0.77406 0.77406 0.08472 1.00000
S6 S 0.45607 0.45607 0.42481 1.00000
S7 S 0.64104 0.94504 0.80629 1.00000
S8 S 0.08448 0.38642 0.16703 1.00000
S9 S 0.67753 0.97398 0.34085 1.00000
S10 S 0.07321 0.37357 0.67981 1.00000
S11 S 0.38642 0.08448 0.16703 1.00000
S12 S 0.94504 0.64104 0.80629 1.00000
S13 S 0.37357 0.07321 0.67981 1.00000
S14 S 0.97398 0.67753 0.34085 1.00000
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