导航

HEAS Data Platform · 材料科学计算数据库

BaNaInF6

Alexandria ALEX

Alex-ID: agm068065809 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
BaNaInF6
Alex-ID
agm068065809
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
328.81
ų
晶胞参数 a
5.8616
Å
晶胞参数 b
5.8616
Å
晶胞参数 c
11.0506
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaNaInF6
Ba
2.00 · 11.1%
Na
2.00 · 11.1%
In
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0020
eV/atom
形成能
-3.3611
eV/atom
校正后总能量
-89.5690
eV
原始总能量
-89.5690
eV

电子结构

间接带隙
5.4327
eV
直接带隙
5.4341
eV
费米能级态密度
0.0000
总磁矩
0.0434
μB

其他信息

原型 ID

ABCD6_32_spg182

分解产物

Na3InF6 Ba3In2F12

计算时间

2024-10-26 17:40:34.397360

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: agm068065809).

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 agm068065809
data_agm068065809
_cell_length_a     5.86163
_cell_length_b     5.86163
_cell_length_c     11.05056
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       328.81473
_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
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.66667 0.33333 0.25000 1.00000
  Na2 Na 0.33333 0.66667 0.75000 1.00000
  In1 In 0.33333 0.66667 0.25000 1.00000
  In2 In 0.66667 0.33333 0.75000 1.00000
  F1 F 0.62515 0.65257 0.14314 1.00000
  F2 F 0.02741 0.37485 0.14314 1.00000
  F3 F 0.37485 0.02741 0.64314 1.00000
  F4 F 0.97259 0.62515 0.85686 1.00000
  F5 F 0.34743 0.37485 0.35686 1.00000
  F6 F 0.02741 0.65257 0.35686 1.00000
  F7 F 0.65257 0.02741 0.85686 1.00000
  F8 F 0.62515 0.97259 0.35686 1.00000
  F9 F 0.97259 0.34743 0.64314 1.00000
  F10 F 0.34743 0.97259 0.14314 1.00000
  F11 F 0.65257 0.62515 0.64314 1.00000
  F12 F 0.37485 0.34743 0.85686 1.00000
获取直接链接