Ba3AsCl2
Alexandria ALEXAlex-ID: agm005653355 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
Ba2AsCl Ba BaCl2
2023-08-17 06:14:10.573667
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653355).
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 agm005653355
data_agm005653355
_cell_length_a 6.57360
_cell_length_b 9.28869
_cell_length_c 13.93180
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99935
_cell_volume 850.67754
_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 0.25024 0.61648 0.57856 1.00000
Ba2 Ba 0.25024 0.11648 0.92144 1.00000
Ba3 Ba 0.25031 0.62853 0.92218 1.00000
Ba4 Ba 0.25031 0.12853 0.57782 1.00000
Ba5 Ba 0.24940 0.62264 0.25274 1.00000
Ba6 Ba 0.24940 0.12264 0.24726 1.00000
Ba7 Ba 0.75060 0.87736 0.75274 1.00000
Ba8 Ba 0.75060 0.37736 0.74726 1.00000
Ba9 Ba 0.74969 0.87147 0.42218 1.00000
Ba10 Ba 0.74969 0.37147 0.07782 1.00000
Ba11 Ba 0.74976 0.88352 0.07856 1.00000
Ba12 Ba 0.74976 0.38352 0.42144 1.00000
As1 As 0.24973 0.86409 0.08537 1.00000
As2 As 0.24973 0.36409 0.41463 1.00000
As3 As 0.75027 0.63591 0.58537 1.00000
As4 As 0.75027 0.13591 0.91463 1.00000
Cl1 Cl 0.25070 0.87358 0.75172 1.00000
Cl2 Cl 0.25070 0.37358 0.74828 1.00000
Cl3 Cl 0.24967 0.87694 0.41681 1.00000
Cl4 Cl 0.24967 0.37694 0.08319 1.00000
Cl5 Cl 0.75033 0.62306 0.91681 1.00000
Cl6 Cl 0.75033 0.12306 0.58319 1.00000
Cl7 Cl 0.74930 0.62642 0.25172 1.00000
Cl8 Cl 0.74930 0.12642 0.24828 1.00000
