B2PCl2
Alexandria ALEXAlex-ID: agm006232160 · 空间群: Pbcn (#60)
基础信息
化学式
B2PCl2
Alex-ID
agm006232160
元素数
3
位点数
80
空间群
Pbcn (#60)
晶系
orthorhombic
体积
2,256.37
ų
晶胞参数 a
6.6861
Å
晶胞参数 b
13.0731
Å
晶胞参数 c
25.8143
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
B2PCl2
B
32.00 · 40.0%
P
16.00 · 20.0%
Cl
32.00 · 40.0%
能量与稳定性
凸包上方能量
0.2193
eV/atom
形成能
-0.7155
eV/atom
校正后总能量
-397.5990
eV
原始总能量
-397.5990
eV
电子结构
间接带隙
3.7992
eV
直接带隙
3.8185
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C2_1326_spg60
分解产物
BP B6P BCl3
计算时间
2024-11-11 15:53:42
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006232160).
文献引用
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
BibTeX
@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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006232160
data_agm006232160
_cell_length_a 6.68609
_cell_length_b 13.07309
_cell_length_c 25.81432
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2256.37315
_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
B1 B 0.65008 0.85105 0.40219 1.00000
B2 B 0.65008 0.64895 0.59781 1.00000
B3 B 0.84992 0.35105 0.09781 1.00000
B4 B 0.84992 0.14895 0.90219 1.00000
B5 B 0.34992 0.14895 0.59781 1.00000
B6 B 0.34992 0.35105 0.40219 1.00000
B7 B 0.15008 0.64895 0.90219 1.00000
B8 B 0.15008 0.85105 0.09781 1.00000
B9 B 0.44789 0.76610 0.39598 1.00000
B10 B 0.44789 0.73390 0.60402 1.00000
B11 B 0.05211 0.26610 0.10402 1.00000
B12 B 0.05211 0.23390 0.89598 1.00000
B13 B 0.55211 0.23390 0.60402 1.00000
B14 B 0.55211 0.26610 0.39598 1.00000
B15 B 0.94789 0.73390 0.89598 1.00000
B16 B 0.94789 0.76610 0.10402 1.00000
B17 B 0.64057 0.77116 0.35006 1.00000
B18 B 0.64057 0.72884 0.64994 1.00000
B19 B 0.85943 0.27116 0.14994 1.00000
B20 B 0.85943 0.22884 0.85006 1.00000
B21 B 0.35943 0.22884 0.64994 1.00000
B22 B 0.35943 0.27116 0.35006 1.00000
B23 B 0.14057 0.72884 0.85006 1.00000
B24 B 0.14057 0.77116 0.14994 1.00000
B25 B 0.60772 0.90275 0.34035 1.00000
B26 B 0.60772 0.59725 0.65965 1.00000
B27 B 0.89228 0.40275 0.15965 1.00000
B28 B 0.89228 0.09725 0.84035 1.00000
B29 B 0.39228 0.09725 0.65965 1.00000
B30 B 0.39228 0.40275 0.34035 1.00000
B31 B 0.10772 0.59725 0.84035 1.00000
B32 B 0.10772 0.90275 0.15965 1.00000
P1 P 0.36903 0.81273 0.32392 1.00000
P2 P 0.36903 0.68727 0.67608 1.00000
P3 P 0.13097 0.31273 0.17608 1.00000
P4 P 0.13097 0.18727 0.82392 1.00000
P5 P 0.63097 0.18727 0.67608 1.00000
P6 P 0.63097 0.31273 0.32392 1.00000
P7 P 0.86903 0.68727 0.82392 1.00000
P8 P 0.86903 0.81273 0.17608 1.00000
P9 P 0.38183 0.91775 0.39218 1.00000
P10 P 0.38183 0.58225 0.60782 1.00000
P11 P 0.11817 0.41775 0.10782 1.00000
P12 P 0.11817 0.08225 0.89218 1.00000
P13 P 0.61817 0.08225 0.60782 1.00000
P14 P 0.61817 0.41775 0.39218 1.00000
P15 P 0.88183 0.58225 0.89218 1.00000
P16 P 0.88183 0.91775 0.10782 1.00000
Cl1 Cl 0.82612 0.87480 0.45095 1.00000
Cl2 Cl 0.82612 0.62520 0.54905 1.00000
Cl3 Cl 0.67388 0.37480 0.04905 1.00000
Cl4 Cl 0.67388 0.12520 0.95095 1.00000
Cl5 Cl 0.17388 0.12520 0.54905 1.00000
Cl6 Cl 0.17388 0.37480 0.45095 1.00000
Cl7 Cl 0.32612 0.62520 0.95095 1.00000
Cl8 Cl 0.32612 0.87480 0.04905 1.00000
Cl9 Cl 0.34173 0.67001 0.43445 1.00000
Cl10 Cl 0.34173 0.82999 0.56555 1.00000
Cl11 Cl 0.15827 0.17001 0.06555 1.00000
Cl12 Cl 0.15827 0.32999 0.93445 1.00000
Cl13 Cl 0.65827 0.32999 0.56555 1.00000
Cl14 Cl 0.65827 0.17001 0.43445 1.00000
Cl15 Cl 0.84173 0.82999 0.93445 1.00000
Cl16 Cl 0.84173 0.67001 0.06555 1.00000
Cl17 Cl 0.80409 0.67997 0.32373 1.00000
Cl18 Cl 0.80409 0.82003 0.67627 1.00000
Cl19 Cl 0.69591 0.17997 0.17627 1.00000
Cl20 Cl 0.69591 0.32003 0.82373 1.00000
Cl21 Cl 0.19591 0.32003 0.67627 1.00000
Cl22 Cl 0.19591 0.17997 0.32373 1.00000
Cl23 Cl 0.30409 0.82003 0.82373 1.00000
Cl24 Cl 0.30409 0.67997 0.17627 1.00000
Cl25 Cl 0.72598 0.99516 0.30173 1.00000
Cl26 Cl 0.72598 0.50484 0.69827 1.00000
Cl27 Cl 0.77402 0.49516 0.19827 1.00000
Cl28 Cl 0.77402 0.00484 0.80173 1.00000
Cl29 Cl 0.27402 0.00484 0.69827 1.00000
Cl30 Cl 0.27402 0.49516 0.30173 1.00000
Cl31 Cl 0.22598 0.50484 0.80173 1.00000
Cl32 Cl 0.22598 0.99516 0.19827 1.00000
