CsHf6CBr14
Alexandria ALEXAlex-ID: agm022219087 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6D14_0_spg64
CsHf6CBr15 Cs2HfBr6 Hf2CBr2 Hf
2024-12-31 02:05:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022219087).
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 agm022219087
data_agm022219087
_cell_length_a 10.32056
_cell_length_b 12.33959
_cell_length_c 14.31625
_cell_angle_alpha 90.00000
_cell_angle_beta 133.94737
_cell_angle_gamma 90.00000
_cell_volume 1312.65959
_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 0.50000 0.00000 0.00000 1.00000
Cs2 Cs 0.50000 0.50000 0.50000 1.00000
Hf1 Hf 0.49999 0.59386 0.87064 1.00000
Hf2 Hf 0.50001 0.40614 0.12936 1.00000
Hf3 Hf 0.50001 0.09386 0.62936 1.00000
Hf4 Hf 0.49999 0.90614 0.37064 1.00000
Hf5 Hf 0.71710 0.88895 0.66780 1.00000
Hf6 Hf 0.28290 0.11105 0.33220 1.00000
Hf7 Hf 0.28290 0.38895 0.83220 1.00000
Hf8 Hf 0.28281 0.61098 0.95050 1.00000
Hf9 Hf 0.71710 0.61105 0.16780 1.00000
Hf10 Hf 0.71719 0.38902 0.04950 1.00000
Hf11 Hf 0.71719 0.11098 0.54950 1.00000
Hf12 Hf 0.28281 0.88902 0.45050 1.00000
C1 C 0.50000 0.00000 0.50000 1.00000
C2 C 0.50000 0.50000 0.00000 1.00000
Br1 Br 0.74822 0.98776 0.85062 1.00000
Br2 Br 0.25178 0.01224 0.14938 1.00000
Br3 Br 0.25178 0.48776 0.64938 1.00000
Br4 Br 0.25164 0.51219 0.10213 1.00000
Br5 Br 0.74822 0.51224 0.35062 1.00000
Br6 Br 0.74836 0.48781 0.89787 1.00000
Br7 Br 0.74836 0.01219 0.39787 1.00000
Br8 Br 0.25164 0.98781 0.60213 1.00000
Br9 Br 0.00130 0.99999 0.75093 1.00000
Br10 Br 0.99870 0.00001 0.24907 1.00000
Br11 Br 0.99870 0.49999 0.74907 1.00000
Br12 Br 0.00130 0.50001 0.25093 1.00000
Br13 Br 0.99985 0.74983 0.88417 1.00000
Br14 Br 0.00015 0.25017 0.11583 1.00000
Br15 Br 0.00015 0.24983 0.61583 1.00000
Br16 Br 0.99985 0.75017 0.38417 1.00000
Br17 Br 0.49988 0.74268 0.64425 1.00000
Br18 Br 0.50012 0.25732 0.35575 1.00000
Br19 Br 0.50012 0.24268 0.85575 1.00000
Br20 Br 0.49988 0.75732 0.14425 1.00000
Br21 Br 0.74688 0.74246 0.03306 1.00000
Br22 Br 0.25312 0.25754 0.96694 1.00000
Br23 Br 0.25312 0.24246 0.46694 1.00000
Br24 Br 0.25298 0.75757 0.28599 1.00000
Br25 Br 0.74688 0.75754 0.53306 1.00000
Br26 Br 0.74702 0.24243 0.71401 1.00000
Br27 Br 0.74702 0.25757 0.21401 1.00000
Br28 Br 0.25298 0.74243 0.78599 1.00000
