Ba4Si2Te8PbI2
Alexandria ALEXAlex-ID: agm010768145 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E8_8_spg31
SiTe2 Ba2SiTe4 BaI2 TePb
2025-02-06 15:07:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010768145).
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 agm010768145
data_agm010768145
_cell_length_a 9.84198
_cell_length_b 10.13975
_cell_length_c 13.43184
_cell_angle_alpha 90.00184
_cell_angle_beta 90.00002
_cell_angle_gamma 90.00062
_cell_volume 1340.43457
_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 0.39647 0.24056 0.92023 1.00000
Ba2 Ba 0.08031 0.75743 0.42957 1.00000
Ba3 Ba 0.58035 0.74259 0.57045 1.00000
Ba4 Ba 0.89633 0.25942 0.07979 1.00000
Ba5 Ba 0.58038 0.25741 0.57048 1.00000
Ba6 Ba 0.89646 0.74054 0.07980 1.00000
Ba7 Ba 0.39634 0.75950 0.92020 1.00000
Ba8 Ba 0.08041 0.24265 0.42960 1.00000
Si1 Si 0.69507 0.50005 0.85670 1.00000
Si2 Si 0.81033 0.49996 0.34609 1.00000
Si3 Si 0.31028 0.99998 0.65391 1.00000
Si4 Si 0.19501 0.00004 0.14325 1.00000
Te1 Te 0.62717 0.50006 0.03839 1.00000
Te2 Te 0.85321 0.50003 0.53632 1.00000
Te3 Te 0.35310 0.00001 0.46374 1.00000
Te4 Te 0.12708 0.00004 0.96155 1.00000
Te5 Te 0.48093 0.50007 0.75320 1.00000
Te6 Te 0.03109 0.49993 0.24928 1.00000
Te7 Te 0.53110 0.99999 0.75073 1.00000
Te8 Te 0.98090 0.00003 0.24679 1.00000
Te9 Te 0.82809 0.29312 0.81276 1.00000
Te10 Te 0.71017 0.72379 0.31727 1.00000
Te11 Te 0.20995 0.77624 0.68281 1.00000
Te12 Te 0.32827 0.20682 0.18719 1.00000
Te13 Te 0.21001 0.22374 0.68284 1.00000
Te14 Te 0.32807 0.79314 0.18714 1.00000
Te15 Te 0.82823 0.70686 0.81277 1.00000
Te16 Te 0.70996 0.27623 0.31724 1.00000
Pb1 Pb 0.03532 0.49989 0.74537 1.00000
Pb2 Pb 0.53523 0.99992 0.25453 1.00000
I1 I 0.15158 0.49995 0.97446 1.00000
I2 I 0.35121 0.50002 0.45662 1.00000
I3 I 0.85120 0.00008 0.54346 1.00000
I4 I 0.65168 0.99992 0.02551 1.00000
