Ba4SiAs2Se11
Alexandria ALEXAlex-ID: agm008902876 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D11_6_spg36
Ba2As2Se5 Ba2SiSe4 Se
2025-01-19 07:56:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008902876).
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 agm008902876
data_agm008902876
_cell_length_a 13.73913
_cell_length_b 13.73913
_cell_length_c 8.94305
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 140.02556
_cell_volume 1084.52748
_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 0.46400 0.03986 0.99266 1.00000
Ba2 Ba 0.96014 0.53600 0.99266 1.00000
Ba3 Ba 0.53600 0.96014 0.49266 1.00000
Ba4 Ba 0.03986 0.46400 0.49266 1.00000
Ba5 Ba 0.28755 0.20538 0.24338 1.00000
Ba6 Ba 0.79462 0.71245 0.24338 1.00000
Ba7 Ba 0.71245 0.79462 0.74338 1.00000
Ba8 Ba 0.20538 0.28755 0.74338 1.00000
Si1 Si 0.41870 0.58130 0.40927 1.00000
Si2 Si 0.58130 0.41870 0.90927 1.00000
As1 As 0.85073 0.14927 0.05937 1.00000
As2 As 0.14927 0.85073 0.55937 1.00000
As3 As 0.35412 0.64588 0.09104 1.00000
As4 As 0.64588 0.35412 0.59104 1.00000
Se1 Se 0.11773 0.88227 0.09202 1.00000
Se2 Se 0.88227 0.11773 0.59202 1.00000
Se3 Se 0.05593 0.94407 0.88895 1.00000
Se4 Se 0.94407 0.05593 0.38895 1.00000
Se5 Se 0.02676 0.97324 0.52128 1.00000
Se6 Se 0.97324 0.02676 0.02128 1.00000
Se7 Se 0.22855 0.77145 0.71131 1.00000
Se8 Se 0.77145 0.22855 0.21131 1.00000
Se9 Se 0.37184 0.04824 0.40192 1.00000
Se10 Se 0.95176 0.62816 0.40192 1.00000
Se11 Se 0.62816 0.95176 0.90192 1.00000
Se12 Se 0.04824 0.37184 0.90192 1.00000
Se13 Se 0.26973 0.73027 0.20673 1.00000
Se14 Se 0.73027 0.26973 0.70673 1.00000
Se15 Se 0.41436 0.20939 0.75374 1.00000
Se16 Se 0.79061 0.58564 0.75374 1.00000
Se17 Se 0.58564 0.79061 0.25374 1.00000
Se18 Se 0.20939 0.41436 0.25374 1.00000
Se19 Se 0.37260 0.62740 0.62653 1.00000
Se20 Se 0.62740 0.37260 0.12653 1.00000
Se21 Se 0.50343 0.49657 0.48413 1.00000
Se22 Se 0.49657 0.50343 0.98413 1.00000
