CsZr3SeBr7
Alexandria ALEXAlex-ID: agm021908328 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D7_16_spg14
ZrBr3 Cs2ZrBr6 ZrBr2 ZrSe
2025-01-18 02:44:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021908328).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm021908328
data_agm021908328
_cell_length_a 7.51634
_cell_length_b 20.00131
_cell_length_c 10.65850
_cell_angle_alpha 90.00000
_cell_angle_beta 95.82609
_cell_angle_gamma 90.00000
_cell_volume 1594.08561
_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
Cs1 Cs 0.24138 0.40299 0.39198 1.00000
Cs2 Cs 0.74138 0.09701 0.39198 1.00000
Cs3 Cs 0.25862 0.90299 0.60802 1.00000
Cs4 Cs 0.75862 0.59701 0.60802 1.00000
Zr1 Zr 0.89021 0.83522 0.05853 1.00000
Zr2 Zr 0.96304 0.66468 0.05965 1.00000
Zr3 Zr 0.53696 0.16468 0.94035 1.00000
Zr4 Zr 0.39021 0.66478 0.05853 1.00000
Zr5 Zr 0.78148 0.33473 0.66916 1.00000
Zr6 Zr 0.21852 0.66527 0.33084 1.00000
Zr7 Zr 0.60979 0.33522 0.94147 1.00000
Zr8 Zr 0.28148 0.16527 0.66916 1.00000
Zr9 Zr 0.10979 0.16478 0.94147 1.00000
Zr10 Zr 0.71852 0.83473 0.33084 1.00000
Zr11 Zr 0.46304 0.83532 0.05965 1.00000
Zr12 Zr 0.03696 0.33532 0.94035 1.00000
Se1 Se 0.19088 0.76269 0.15732 1.00000
Se2 Se 0.30912 0.26269 0.84268 1.00000
Se3 Se 0.69088 0.73731 0.15732 1.00000
Se4 Se 0.80912 0.23731 0.84268 1.00000
Br1 Br 0.98621 0.75017 0.45349 1.00000
Br2 Br 0.84362 0.41674 0.07343 1.00000
Br3 Br 0.48621 0.74983 0.45349 1.00000
Br4 Br 0.03983 0.07914 0.74536 1.00000
Br5 Br 0.25188 0.59282 0.55034 1.00000
Br6 Br 0.04956 0.41950 0.74188 1.00000
Br7 Br 0.75188 0.90718 0.55034 1.00000
Br8 Br 0.89872 0.74974 0.85581 1.00000
Br9 Br 0.51379 0.25017 0.54651 1.00000
Br10 Br 0.74812 0.40718 0.44966 1.00000
Br11 Br 0.34362 0.08326 0.07343 1.00000
Br12 Br 0.46017 0.57914 0.25464 1.00000
Br13 Br 0.01379 0.24983 0.54651 1.00000
Br14 Br 0.96017 0.92086 0.25464 1.00000
Br15 Br 0.15638 0.58326 0.92657 1.00000
Br16 Br 0.65638 0.91674 0.92657 1.00000
Br17 Br 0.24812 0.09282 0.44966 1.00000
Br18 Br 0.10128 0.25026 0.14419 1.00000
Br19 Br 0.45044 0.91950 0.25812 1.00000
Br20 Br 0.83835 0.09271 0.04959 1.00000
Br21 Br 0.95044 0.58050 0.25812 1.00000
Br22 Br 0.39872 0.75026 0.85581 1.00000
Br23 Br 0.53983 0.42086 0.74536 1.00000
Br24 Br 0.16165 0.90729 0.95041 1.00000
Br25 Br 0.66165 0.59271 0.95041 1.00000
Br26 Br 0.60128 0.24974 0.14419 1.00000
Br27 Br 0.33835 0.40729 0.04959 1.00000
Br28 Br 0.54956 0.08050 0.74188 1.00000
