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BaNaBe2F8

Alexandria ALEX

Alex-ID: agm004875652 · 空间群: C2/m (#12)

基础信息

化学式
BaNaBe2F8
Alex-ID
agm004875652
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
181.48
ų
晶胞参数 a
4.9117
Å
晶胞参数 b
4.9117
Å
晶胞参数 c
8.1168
Å
α 角
86.90
°
β 角
86.90
°
γ 角
68.25
°

组成

元素组成(原子分数)
组成信息
化学式
BaNaBe2F8
Ba
1.00 · 8.3%
Na
1.00 · 8.3%
Be
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0727
eV/atom
形成能
-3.3437
eV/atom
校正后总能量
-62.1828
eV
原始总能量
-62.1828
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
12.6859
总磁矩
1.1469
μB

其他信息

原型 ID

ABC2D8_13_spg5

分解产物

NaF3 Na2BeF4 BaBeF4 BeF2

计算时间

2022-08-10 09:31:59.000295

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: agm004875652).

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 agm004875652
data_agm004875652
_cell_length_a     4.91167
_cell_length_b     4.91167
_cell_length_c     8.11678
_cell_angle_alpha  86.89760
_cell_angle_beta   86.89760
_cell_angle_gamma  68.24756
_cell_volume       181.48130
_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 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.60580 0.60580 0.23364 1.00000
  Be2 Be 0.39420 0.39420 0.76636 1.00000
  F1 F 0.73264 0.26001 0.77502 1.00000
  F2 F 0.72710 0.72710 0.07685 1.00000
  F3 F 0.68616 0.68616 0.40549 1.00000
  F4 F 0.31384 0.31384 0.59451 1.00000
  F5 F 0.27290 0.27290 0.92315 1.00000
  F6 F 0.26001 0.73264 0.77502 1.00000
  F7 F 0.73999 0.26736 0.22498 1.00000
  F8 F 0.26736 0.73999 0.22498 1.00000
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