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BaVIn2F8

Alexandria ALEX

Alex-ID: agm004911751 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
BaVIn2F8
Alex-ID
agm004911751
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
202.35
ų
晶胞参数 a
4.9624
Å
晶胞参数 b
5.8312
Å
晶胞参数 c
7.0035
Å
α 角
88.74
°
β 角
90.74
°
γ 角
92.81
°

组成

元素组成（原子分数）
组成信息
化学式
BaVIn2F8
Ba
1.00 · 8.3%
V
1.00 · 8.3%
In
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0940
eV/atom
形成能
-3.0020
eV/atom
校正后总能量
-63.9688
eV
原始总能量
-62.2868
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
2.4355
总磁矩
1.9836
μB

其他信息

原型 ID

ABC2D8_536_spg2

分解产物

Ba3In2F12 VInF4 In

计算时间

2022-12-23 07:32:18.105934

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: agm004911751).

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 agm004911751
data_agm004911751
_cell_length_a     4.96237
_cell_length_b     5.83121
_cell_length_c     7.00348
_cell_angle_alpha  88.73595
_cell_angle_beta   90.74115
_cell_angle_gamma  92.80949
_cell_volume       202.35005
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50949 0.46619 0.78306 1.00000
  In2 In 0.49051 0.53381 0.21694 1.00000
  F1 F 0.12785 0.75546 0.19154 1.00000
  F2 F 0.68306 0.96301 0.15835 1.00000
  F3 F 0.11989 0.24218 0.17957 1.00000
  F4 F 0.87215 0.24454 0.80846 1.00000
  F5 F 0.31694 0.03699 0.84165 1.00000
  F6 F 0.88011 0.75782 0.82043 1.00000
  F7 F 0.49450 0.72122 0.50544 1.00000
  F8 F 0.50550 0.27878 0.49456 1.00000
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