BCl
Alexandria ALEXAlex-ID: agm005274201 · 空间群: Pa-3 (#205)
基础信息
化学式
BCl
Alex-ID
agm005274201
元素数
2
位点数
96
空间群
Pa-3 (#205)
晶系
cubic
体积
2,174.31
ų
晶胞参数 a
12.9551
Å
晶胞参数 b
12.9551
Å
晶胞参数 c
12.9551
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
BCl
B
48.00 · 50.0%
Cl
48.00 · 50.0%
能量与稳定性
凸包上方能量
0.0078
eV/atom
形成能
-0.9360
eV/atom
校正后总能量
-470.5532
eV
原始总能量
-470.5532
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
93.4293
总磁矩
0.0085
μB
其他信息
原型 ID
AB_430_spg205
分解产物
BCl3 B
计算时间
2023-03-17 07:52:56.680107
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: agm005274201).
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
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005274201
data_agm005274201
_cell_length_a 12.95510
_cell_length_b 12.95510
_cell_length_c 12.95510
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2174.31423
_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 0.40710 0.07559 0.44113 1.00000
B2 B 0.59290 0.57559 0.05887 1.00000
B3 B 0.09290 0.92441 0.94113 1.00000
B4 B 0.90710 0.42441 0.55887 1.00000
B5 B 0.44113 0.40710 0.07559 1.00000
B6 B 0.05887 0.59290 0.57559 1.00000
B7 B 0.94113 0.09290 0.92441 1.00000
B8 B 0.55887 0.90710 0.42441 1.00000
B9 B 0.07559 0.44113 0.40710 1.00000
B10 B 0.57559 0.05887 0.59290 1.00000
B11 B 0.92441 0.94113 0.09290 1.00000
B12 B 0.42441 0.55887 0.90710 1.00000
B13 B 0.59290 0.92441 0.55887 1.00000
B14 B 0.40710 0.42441 0.94113 1.00000
B15 B 0.90710 0.07559 0.05887 1.00000
B16 B 0.09290 0.57559 0.44113 1.00000
B17 B 0.55887 0.59290 0.92441 1.00000
B18 B 0.94113 0.40710 0.42441 1.00000
B19 B 0.05887 0.90710 0.07559 1.00000
B20 B 0.44113 0.09290 0.57559 1.00000
B21 B 0.92441 0.55887 0.59290 1.00000
B22 B 0.42441 0.94113 0.40710 1.00000
B23 B 0.07559 0.05887 0.90710 1.00000
B24 B 0.57559 0.44113 0.09290 1.00000
B25 B 0.03391 0.37284 0.52367 1.00000
B26 B 0.96609 0.87284 0.97633 1.00000
B27 B 0.46609 0.62716 0.02367 1.00000
B28 B 0.53391 0.12716 0.47633 1.00000
B29 B 0.52367 0.03391 0.37284 1.00000
B30 B 0.97633 0.96609 0.87284 1.00000
B31 B 0.02367 0.46609 0.62716 1.00000
B32 B 0.47633 0.53391 0.12716 1.00000
B33 B 0.37284 0.52367 0.03391 1.00000
B34 B 0.87284 0.97633 0.96609 1.00000
B35 B 0.62716 0.02367 0.46609 1.00000
B36 B 0.12716 0.47633 0.53391 1.00000
B37 B 0.96609 0.62716 0.47633 1.00000
B38 B 0.03391 0.12716 0.02367 1.00000
B39 B 0.53391 0.37284 0.97633 1.00000
B40 B 0.46609 0.87284 0.52367 1.00000
B41 B 0.47633 0.96609 0.62716 1.00000
B42 B 0.02367 0.03391 0.12716 1.00000
B43 B 0.97633 0.53391 0.37284 1.00000
B44 B 0.52367 0.46609 0.87284 1.00000
B45 B 0.62716 0.47633 0.96609 1.00000
B46 B 0.12716 0.02367 0.03391 1.00000
B47 B 0.37284 0.97633 0.53391 1.00000
B48 B 0.87284 0.52367 0.46609 1.00000
Cl1 Cl 0.31293 0.15253 0.38103 1.00000
Cl2 Cl 0.68707 0.65253 0.11897 1.00000
Cl3 Cl 0.18707 0.84747 0.88103 1.00000
Cl4 Cl 0.81293 0.34747 0.61897 1.00000
Cl5 Cl 0.38103 0.31293 0.15253 1.00000
Cl6 Cl 0.11897 0.68707 0.65253 1.00000
Cl7 Cl 0.88103 0.18707 0.84747 1.00000
Cl8 Cl 0.61897 0.81293 0.34747 1.00000
Cl9 Cl 0.15253 0.38103 0.31293 1.00000
Cl10 Cl 0.65253 0.11897 0.68707 1.00000
Cl11 Cl 0.84747 0.88103 0.18707 1.00000
Cl12 Cl 0.34747 0.61897 0.81293 1.00000
Cl13 Cl 0.68707 0.84747 0.61897 1.00000
Cl14 Cl 0.31293 0.34747 0.88103 1.00000
Cl15 Cl 0.81293 0.15253 0.11897 1.00000
Cl16 Cl 0.18707 0.65253 0.38103 1.00000
Cl17 Cl 0.61897 0.68707 0.84747 1.00000
Cl18 Cl 0.88103 0.31293 0.34747 1.00000
Cl19 Cl 0.11897 0.81293 0.15253 1.00000
Cl20 Cl 0.38103 0.18707 0.65253 1.00000
Cl21 Cl 0.84747 0.61897 0.68707 1.00000
Cl22 Cl 0.34747 0.88103 0.31293 1.00000
Cl23 Cl 0.15253 0.11897 0.81293 1.00000
Cl24 Cl 0.65253 0.38103 0.18707 1.00000
Cl25 Cl 0.06762 0.24338 0.54705 1.00000
Cl26 Cl 0.93238 0.74338 0.95295 1.00000
Cl27 Cl 0.43238 0.75662 0.04705 1.00000
Cl28 Cl 0.56762 0.25662 0.45295 1.00000
Cl29 Cl 0.54705 0.06762 0.24338 1.00000
Cl30 Cl 0.95295 0.93238 0.74338 1.00000
Cl31 Cl 0.04705 0.43238 0.75662 1.00000
Cl32 Cl 0.45295 0.56762 0.25662 1.00000
Cl33 Cl 0.24338 0.54705 0.06762 1.00000
Cl34 Cl 0.74338 0.95295 0.93238 1.00000
Cl35 Cl 0.75662 0.04705 0.43238 1.00000
Cl36 Cl 0.25662 0.45295 0.56762 1.00000
Cl37 Cl 0.93238 0.75662 0.45295 1.00000
Cl38 Cl 0.06762 0.25662 0.04705 1.00000
Cl39 Cl 0.56762 0.24338 0.95295 1.00000
Cl40 Cl 0.43238 0.74338 0.54705 1.00000
Cl41 Cl 0.45295 0.93238 0.75662 1.00000
Cl42 Cl 0.04705 0.06762 0.25662 1.00000
Cl43 Cl 0.95295 0.56762 0.24338 1.00000
Cl44 Cl 0.54705 0.43238 0.74338 1.00000
Cl45 Cl 0.75662 0.45295 0.93238 1.00000
Cl46 Cl 0.25662 0.04705 0.06762 1.00000
Cl47 Cl 0.24338 0.95295 0.56762 1.00000
Cl48 Cl 0.74338 0.54705 0.43238 1.00000
