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BaHF3

Alexandria ALEX

Alex-ID: agm005794580 · 空间群: P2_1/c (#14)

基础信息

化学式
BaHF3
Alex-ID
agm005794580
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
369.29
ų
晶胞参数 a
6.2027
Å
晶胞参数 b
6.9013
Å
晶胞参数 c
8.9838
Å
α 角
90.00
°
β 角
73.80
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaHF3
Ba
4.00 · 20.0%
H
4.00 · 20.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0144
eV/atom
形成能
-3.2778
eV/atom
校正后总能量
-103.2522
eV
原始总能量
-103.2522
eV

电子结构

间接带隙
6.2147
eV
直接带隙
6.2147
eV
费米能级态密度
0.0000
总磁矩
0.3397
μB

其他信息

原型 ID

ABC3_6044_spg14

分解产物

BaH6F8 BaF2

计算时间

2023-07-04 04:20:37.166894

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: agm005794580).

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 agm005794580
data_agm005794580
_cell_length_a     6.20268
_cell_length_b     6.90127
_cell_length_c     8.98385
_cell_angle_alpha  89.99998
_cell_angle_beta   73.79531
_cell_angle_gamma  90.00000
_cell_volume       369.28725
_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 0.02902 0.34006 0.29413 1.00000
  Ba2 Ba 0.47098 0.84006 0.20587 1.00000
  Ba3 Ba 0.97098 0.65994 0.70587 1.00000
  Ba4 Ba 0.52902 0.15994 0.79413 1.00000
  H1 H 0.73158 0.44057 0.05552 1.00000
  H2 H 0.76842 0.94057 0.44448 1.00000
  H3 H 0.26842 0.55943 0.94448 1.00000
  H4 H 0.23158 0.05943 0.55552 1.00000
  F1 F 0.80484 0.37090 0.58514 1.00000
  F2 F 0.69516 0.87090 0.91486 1.00000
  F3 F 0.19516 0.62910 0.41486 1.00000
  F4 F 0.30484 0.12910 0.08514 1.00000
  F5 F 0.19860 0.00996 0.68323 1.00000
  F6 F 0.30140 0.50996 0.81677 1.00000
  F7 F 0.80140 0.99004 0.31677 1.00000
  F8 F 0.69860 0.49004 0.18323 1.00000
  F9 F 0.27059 0.10450 0.42908 1.00000
  F10 F 0.22941 0.60450 0.07092 1.00000
  F11 F 0.72941 0.89550 0.57092 1.00000
  F12 F 0.77059 0.39550 0.92908 1.00000
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