BF3

Alexandria ALEX

Alex-ID: agm071220128 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

BF3

Alex-ID

agm071220128

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

500.59

Å³

晶胞参数 a

7.4428

晶胞参数 b

7.5680

晶胞参数 c

9.1325

α 角

99.25

β 角

90.23

γ 角

99.45

组成

元素组成（原子分数）

组成信息

化学式

BF3

8.00 · 25.0%

24.00 · 75.0%

能量与稳定性

凸包上方能量

0.0023

eV/atom

形成能

-3.1267

eV/atom

校正后总能量

-187.5665

原始总能量

-187.5665

电子结构

间接带隙

8.0965

直接带隙

8.1002

费米能级态密度

0.0000

总磁矩

0.2354

μB

其他信息

原型 ID

AB3_338_spg14

分解产物

BF3

计算时间

2024-09-14 15:29:09.718049

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: agm071220128).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm071220128
data_agm071220128
_cell_length_a     7.44281
_cell_length_b     7.56796
_cell_length_c     9.13249
_cell_angle_alpha  99.25197
_cell_angle_beta   90.23129
_cell_angle_gamma  99.44509
_cell_volume       500.58546
_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 0.47388 0.74419 0.40683 1.00000
  B2 B 0.97809 0.27195 0.09542 1.00000
  B3 B 0.01793 0.22145 0.59146 1.00000
  B4 B 0.53271 0.76625 0.90851 1.00000
  B5 B 0.07450 0.72936 0.67140 1.00000
  B6 B 0.57645 0.24582 0.82694 1.00000
  B7 B 0.92698 0.76688 0.18055 1.00000
  B8 B 0.41914 0.25383 0.31886 1.00000
  F1 F 0.14274 0.71919 0.53592 1.00000
  F2 F 0.39856 0.19141 0.80902 1.00000
  F3 F 0.34984 0.26874 0.45384 1.00000
  F4 F 0.10488 0.81894 0.20097 1.00000
  F5 F 0.30693 0.20651 0.19994 1.00000
  F6 F 0.68176 0.24777 0.70939 1.00000
  F7 F 0.81815 0.77371 0.29610 1.00000
  F8 F 0.18741 0.77997 0.78974 1.00000
  F9 F 0.85433 0.70796 0.04427 1.00000
  F10 F 0.65229 0.29906 0.96275 1.00000
  F11 F 0.89669 0.69160 0.68768 1.00000
  F12 F 0.59749 0.28428 0.30345 1.00000
  F13 F 0.46757 0.91173 0.38342 1.00000
  F14 F 0.90256 0.10845 0.12141 1.00000
  F15 F 0.51491 0.59643 0.83744 1.00000
  F16 F 0.08422 0.38440 0.66787 1.00000
  F17 F 0.46953 0.80176 0.04349 1.00000
  F18 F 0.05622 0.29028 0.96756 1.00000
  F19 F 0.03073 0.07363 0.64971 1.00000
  F20 F 0.40851 0.60250 0.30325 1.00000
  F21 F 0.94054 0.20588 0.45826 1.00000
  F22 F 0.97453 0.41753 0.19825 1.00000
  F23 F 0.54476 0.71641 0.53271 1.00000
  F24 F 0.61506 0.90210 0.84355 1.00000

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