Ca3BBr3N2
Alexandria ALEXAlex-ID: agm033696466 · 空间群: R32 (#155)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D3_23_spg155
Ca2BBrN2 CaBr2
2024-08-25 13:31:28.593154
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033696466).
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 agm033696466
data_agm033696466
_cell_length_a 10.17174
_cell_length_b 10.17174
_cell_length_c 10.17174
_cell_angle_alpha 105.15604
_cell_angle_beta 105.15604
_cell_angle_gamma 105.15604
_cell_volume 916.98187
_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
Ca1 Ca 0.97419 0.74488 0.73320 1.00000
Ca2 Ca 0.74488 0.73320 0.97419 1.00000
Ca3 Ca 0.73320 0.97419 0.74488 1.00000
Ca4 Ca 0.02581 0.26680 0.25512 1.00000
Ca5 Ca 0.25512 0.02581 0.26680 1.00000
Ca6 Ca 0.26680 0.25512 0.02581 1.00000
Ca7 Ca 0.50000 0.23081 0.76919 1.00000
Ca8 Ca 0.23081 0.76919 0.50000 1.00000
Ca9 Ca 0.76919 0.50000 0.23081 1.00000
Ca10 Ca 0.50000 0.01255 0.98745 1.00000
Ca11 Ca 0.01255 0.98745 0.50000 1.00000
Ca12 Ca 0.98745 0.50000 0.01255 1.00000
B1 B 0.00000 0.76404 0.23596 1.00000
B2 B 0.76404 0.23596 0.00000 1.00000
B3 B 0.23596 0.00000 0.76404 1.00000
B4 B 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.75484 0.47908 0.74823 1.00000
Br2 Br 0.47908 0.74823 0.75484 1.00000
Br3 Br 0.74823 0.75484 0.47908 1.00000
Br4 Br 0.24516 0.25177 0.52092 1.00000
Br5 Br 0.52092 0.24516 0.25177 1.00000
Br6 Br 0.25177 0.52092 0.24516 1.00000
Br7 Br 0.00000 0.50801 0.49199 1.00000
Br8 Br 0.50801 0.49199 0.00000 1.00000
Br9 Br 0.49199 0.00000 0.50801 1.00000
Br10 Br 0.00000 0.22477 0.77523 1.00000
Br11 Br 0.22477 0.77523 0.00000 1.00000
Br12 Br 0.77523 0.00000 0.22477 1.00000
N1 N 0.88730 0.65405 0.12934 1.00000
N2 N 0.65405 0.12934 0.88730 1.00000
N3 N 0.12934 0.88730 0.65405 1.00000
N4 N 0.11270 0.87066 0.34595 1.00000
N5 N 0.34595 0.11270 0.87066 1.00000
N6 N 0.87066 0.34595 0.11270 1.00000
N7 N 0.88905 0.88905 0.88905 1.00000
N8 N 0.11095 0.11095 0.11095 1.00000
