Ba2Ni7F18

Alexandria ALEX

Alex-ID: agm005231329 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2Ni7F18

Alex-ID

agm005231329

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

344.69

Å³

晶胞参数 a

7.0063

晶胞参数 b

7.3057

晶胞参数 c

7.5393

α 角

94.45

β 角

93.13

γ 角

115.81

组成

元素组成（原子分数）

组成信息

化学式

Ba2Ni7F18

2.00 · 7.4%

7.00 · 25.9%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.0013

eV/atom

形成能

-2.5940

eV/atom

校正后总能量

-139.9405

原始总能量

-124.7925

电子结构

间接带隙

4.8310

直接带隙

4.8964

费米能级态密度

0.0000

总磁矩

13.9112

μB

其他信息

原型 ID

A2B7C18_2_spg2

分解产物

BaNi2F6 NiF2

计算时间

2023-05-10 23:17:54.897803

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: agm005231329).

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 agm005231329
data_agm005231329
_cell_length_a     7.00633
_cell_length_b     7.30566
_cell_length_c     7.53935
_cell_angle_alpha  94.45034
_cell_angle_beta   93.12902
_cell_angle_gamma  115.80601
_cell_volume       344.69274
_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 0.68668 0.30678 0.36584 1.00000
  Ba2 Ba 0.31332 0.69322 0.63416 1.00000
  Ni1 Ni 0.39430 0.27784 0.88147 1.00000
  Ni2 Ni 0.60570 0.72216 0.11853 1.00000
  Ni3 Ni 0.18140 0.38395 0.19545 1.00000
  Ni4 Ni 0.81860 0.61605 0.80455 1.00000
  Ni5 Ni 0.80999 0.12439 0.81814 1.00000
  Ni6 Ni 0.19001 0.87561 0.18186 1.00000
  Ni7 Ni 0.00000 0.00000 0.50000 1.00000
  F1 F 0.31921 0.51256 0.97365 1.00000
  F2 F 0.68079 0.48744 0.02635 1.00000
  F3 F 0.50407 0.07756 0.81738 1.00000
  F4 F 0.49593 0.92244 0.18262 1.00000
  F5 F 0.89969 0.39480 0.71945 1.00000
  F6 F 0.10031 0.60520 0.28055 1.00000
  F7 F 0.29360 0.17397 0.11926 1.00000
  F8 F 0.70640 0.82603 0.88074 1.00000
  F9 F 0.09707 0.12786 0.75851 1.00000
  F10 F 0.47910 0.55897 0.32198 1.00000
  F11 F 0.52090 0.44103 0.67802 1.00000
  F12 F 0.10729 0.76987 0.92704 1.00000
  F13 F 0.89271 0.23013 0.07296 1.00000
  F14 F 0.71801 0.99212 0.55834 1.00000
  F15 F 0.28199 0.00788 0.44166 1.00000
  F16 F 0.92233 0.71864 0.57351 1.00000
  F17 F 0.07767 0.28136 0.42649 1.00000
  F18 F 0.90293 0.87214 0.24149 1.00000

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