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BaBe2F6

Alexandria ALEX

Alex-ID: agm005708796 · 空间群: C2/c (#15)

基础信息

化学式
BaBe2F6
Alex-ID
agm005708796
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
264.45
ų
晶胞参数 a
4.7245
Å
晶胞参数 b
7.6915
Å
晶胞参数 c
7.6915
Å
α 角
93.39
°
β 角
77.37
°
γ 角
77.37
°

组成

元素组成(原子分数)
组成信息
化学式
BaBe2F6
Ba
2.00 · 11.1%
Be
4.00 · 22.2%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0478
eV/atom
形成能
-3.7781
eV/atom
校正后总能量
-103.8022
eV
原始总能量
-103.8022
eV

电子结构

间接带隙
7.2636
eV
直接带隙
7.2685
eV
费米能级态密度
0.0000
总磁矩
0.3358
μB

其他信息

原型 ID

AB2C6_1852_spg15

分解产物

BaBeF4 BeF2

计算时间

2023-07-06 12:24:50.171469

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: agm005708796).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005708796
data_agm005708796
_cell_length_a     4.72450
_cell_length_b     7.69154
_cell_length_c     7.69154
_cell_angle_alpha  93.39200
_cell_angle_beta   77.36770
_cell_angle_gamma  77.36770
_cell_volume       264.44687
_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
  Ba1 Ba 0.25000 0.15539 0.84461 1.00000
  Ba2 Ba 0.75000 0.84461 0.15539 1.00000
  Be1 Be 0.43428 0.63886 0.77917 1.00000
  Be2 Be 0.06572 0.22083 0.36114 1.00000
  Be3 Be 0.56572 0.36114 0.22083 1.00000
  Be4 Be 0.93428 0.77917 0.63886 1.00000
  F1 F 0.77996 0.62394 0.71148 1.00000
  F2 F 0.72004 0.28852 0.37606 1.00000
  F3 F 0.22004 0.37606 0.28852 1.00000
  F4 F 0.27996 0.71148 0.62394 1.00000
  F5 F 0.86212 0.83145 0.46381 1.00000
  F6 F 0.63788 0.53619 0.16855 1.00000
  F7 F 0.13788 0.16855 0.53619 1.00000
  F8 F 0.36212 0.46381 0.83145 1.00000
  F9 F 0.31156 0.79147 0.94209 1.00000
  F10 F 0.18844 0.05791 0.20853 1.00000
  F11 F 0.68844 0.20853 0.05791 1.00000
  F12 F 0.81156 0.94209 0.79147 1.00000
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