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BaF10

Alexandria ALEX

Alex-ID: agm078098804 · 空间群: P-1 (#2)

基础信息

化学式
BaF10
Alex-ID
agm078098804
元素数
2
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
164.94
ų
晶胞参数 a
5.8408
Å
晶胞参数 b
5.6280
Å
晶胞参数 c
5.9506
Å
α 角
113.56
°
β 角
94.28
°
γ 角
108.85
°

组成

元素组成(原子分数)
组成信息
化学式
BaF10
Ba
1.00 · 9.1%
F
10.00 · 90.9%

能量与稳定性

凸包上方能量
0.0593
eV/atom
形成能
-1.3182
eV/atom
校正后总能量
-30.6281
eV
原始总能量
-30.6281
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
6.2418
总磁矩
2.0267
μB

其他信息

原型 ID

AB10_57_spg2

分解产物

BaF9 F2

计算时间

2025-01-09 08:31:31

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: agm078098804).

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 agm078098804
data_agm078098804
_cell_length_a     5.84082
_cell_length_b     5.62796
_cell_length_c     5.95059
_cell_angle_alpha  113.55588
_cell_angle_beta   94.28047
_cell_angle_gamma  108.85254
_cell_volume       164.94018
_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 0.00000 1.00000
  F1 F 0.11687 0.76540 0.54580 1.00000
  F2 F 0.88313 0.23460 0.45420 1.00000
  F3 F 0.43281 0.77415 0.55003 1.00000
  F4 F 0.56719 0.22585 0.44997 1.00000
  F5 F 0.70151 0.77345 0.53337 1.00000
  F6 F 0.29849 0.22655 0.46663 1.00000
  F7 F 0.02801 0.57360 0.15054 1.00000
  F8 F 0.97199 0.42640 0.84946 1.00000
  F9 F 0.52956 0.67704 0.00373 1.00000
  F10 F 0.47044 0.32296 0.99627 1.00000
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