Ba3Ga5Se8
Alexandria ALEXAlex-ID: agm009620003 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C8_43_spg1
Ba(GaSe2)2 Ga BaSe
2024-03-26 01:18:13.164922
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009620003).
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}
}
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# CIF generated by HEAS from Alexandria entry agm009620003
data_agm009620003
_cell_length_a 9.50242
_cell_length_b 8.21499
_cell_length_c 8.87462
_cell_angle_alpha 109.89950
_cell_angle_beta 96.01925
_cell_angle_gamma 119.87296
_cell_volume 531.91014
_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 0.59595 0.60307 0.06387 1.00000
Ba2 Ba 0.11870 0.09388 0.53142 1.00000
Ba3 Ba 0.27221 0.86604 0.96372 1.00000
Ga1 Ga 0.64691 0.63370 0.53837 1.00000
Ga2 Ga 0.86448 0.40800 0.81035 1.00000
Ga3 Ga 0.93151 0.11351 0.92416 1.00000
Ga4 Ga 0.63220 0.00195 0.74915 1.00000
Ga5 Ga 0.78193 0.30819 0.15869 1.00000
Se1 Se 0.45485 0.62697 0.71107 1.00000
Se2 Se 0.96342 0.65638 0.16153 1.00000
Se3 Se 0.92326 0.12992 0.20340 1.00000
Se4 Se 0.45078 0.13151 0.75719 1.00000
Se5 Se 0.56155 0.30701 0.30088 1.00000
Se6 Se 0.17991 0.40557 0.91540 1.00000
Se7 Se 0.93235 0.80345 0.74763 1.00000
Se8 Se 0.68997 0.91086 0.46317 1.00000
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