Ba6Bi3F

Alexandria ALEX

Alex-ID: agm003574331 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Ba6Bi3F

Alex-ID

agm003574331

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

954.42

Å³

晶胞参数 a

8.2152

晶胞参数 b

10.9082

晶胞参数 c

10.9082

α 角

102.48

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba6Bi3F

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1006

eV/atom

形成能

-1.2450

eV/atom

校正后总能量

-74.1008

原始总能量

-74.1008

电子结构

间接带隙

0.0000

直接带隙

0.0087

费米能级态密度

11.8240

总磁矩

3.0555

μB

其他信息

原型 ID

AB3C6_373_spg36

分解产物

Ba5Bi3 Ba BaF2

计算时间

2022-03-29 05:57:31.287795

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: agm003574331).

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 agm003574331
data_agm003574331
_cell_length_a     8.21521
_cell_length_b     10.90822
_cell_length_c     10.90822
_cell_angle_alpha  102.48083
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       954.42125
_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 0.19741 0.68198 0.64100 1.00000
  Ba2 Ba 0.69741 0.64100 0.68198 1.00000
  Ba3 Ba 0.17764 0.42148 0.89050 1.00000
  Ba4 Ba 0.67764 0.89050 0.42148 1.00000
  Ba5 Ba 0.15088 0.04604 0.95396 1.00000
  Ba6 Ba 0.69478 0.21975 0.78025 1.00000
  Ba7 Ba 0.19478 0.78025 0.21975 1.00000
  Ba8 Ba 0.65088 0.95396 0.04604 1.00000
  Ba9 Ba 0.17764 0.10950 0.57852 1.00000
  Ba10 Ba 0.67764 0.57852 0.10950 1.00000
  Ba11 Ba 0.19741 0.35900 0.31802 1.00000
  Ba12 Ba 0.69741 0.31802 0.35900 1.00000
  Bi1 Bi 0.47116 0.93459 0.71880 1.00000
  Bi2 Bi 0.97116 0.71880 0.93459 1.00000
  Bi3 Bi 0.41738 0.38322 0.61678 1.00000
  Bi4 Bi 0.91738 0.61678 0.38322 1.00000
  Bi5 Bi 0.97116 0.06541 0.28120 1.00000
  Bi6 Bi 0.47116 0.28120 0.06541 1.00000
  F1 F 0.02989 0.19564 0.80436 1.00000
  F2 F 0.52989 0.80436 0.19564 1.00000

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