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NiAg2BiF6

Alexandria ALEX

Alex-ID: agm004972022 · 空间群: P-1 (#2)

基础信息

化学式
NiAg2BiF6
Alex-ID
agm004972022
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
148.09
ų
晶胞参数 a
6.7585
Å
晶胞参数 b
7.2064
Å
晶胞参数 c
5.9648
Å
α 角
74.74
°
β 角
130.17
°
γ 角
134.61
°

组成

元素组成(原子分数)
组成信息
化学式
NiAg2BiF6
Ni
1.00 · 10.0%
Ag
2.00 · 20.0%
Bi
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1905
eV/atom
形成能
-1.8229
eV/atom
校正后总能量
-42.1195
eV
原始总能量
-39.9555
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
1.7838
总磁矩
1.9498
μB

其他信息

原型 ID

ABC2D6_865_spg2

分解产物

Ag2F NiF2 BiF3

计算时间

2022-07-23 06:27:43.970665

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: agm004972022).

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 agm004972022
data_agm004972022
_cell_length_a     6.75847
_cell_length_b     7.20638
_cell_length_c     5.96478
_cell_angle_alpha  74.73534
_cell_angle_beta   130.17162
_cell_angle_gamma  134.61410
_cell_volume       148.08929
_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
  Ni1 Ni 0.99656 0.49770 0.48024 1.00000
  Ag1 Ag 0.61118 0.80641 0.29870 1.00000
  Ag2 Ag 0.38199 0.18914 0.66183 1.00000
  Bi1 Bi 0.99657 0.99782 0.98029 1.00000
  F1 F 0.47571 0.88947 0.79666 1.00000
  F2 F 0.51728 0.10597 0.16374 1.00000
  F3 F 0.93172 0.63359 0.11862 1.00000
  F4 F 0.36520 0.53842 0.55912 1.00000
  F5 F 0.62802 0.45715 0.40141 1.00000
  F6 F 0.06136 0.36199 0.84191 1.00000
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