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RbGaNiF6

Alexandria ALEX

Alex-ID: agm062489804 · 空间群: Imma (#74)

基础信息

化学式
RbGaNiF6
Alex-ID
agm062489804
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
275.15
ų
晶胞参数 a
7.2982
Å
晶胞参数 b
7.2982
Å
晶胞参数 c
7.2982
Å
α 角
120.54
°
β 角
119.31
°
γ 角
90.13
°

组成

元素组成(原子分数)
组成信息
化学式
RbGaNiF6
Rb
2.00 · 11.1%
Ga
2.00 · 11.1%
Ni
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0063
eV/atom
形成能
-2.7606
eV/atom
校正后总能量
-86.2991
eV
原始总能量
-81.9711
eV

电子结构

间接带隙
4.1844
eV
直接带隙
4.1844
eV
费米能级态密度
0.0000
总磁矩
3.9860
μB

其他信息

原型 ID

ABCD6_3_spg74

分解产物

RbGaNiF6

计算时间

2024-12-26 13:42:08

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: agm062489804).

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 agm062489804
data_agm062489804
_cell_length_a     7.29818
_cell_length_b     7.29818
_cell_length_c     7.29818
_cell_angle_alpha  120.54180
_cell_angle_beta   119.30663
_cell_angle_gamma  90.13464
_cell_volume       275.14511
_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
  Rb1 Rb 0.13644 0.88644 0.25000 1.00000
  Rb2 Rb 0.86356 0.11356 0.75000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  F1 F 0.18728 0.43728 0.75000 1.00000
  F2 F 0.57953 0.82953 0.75000 1.00000
  F3 F 0.57682 0.81241 0.14329 1.00000
  F4 F 0.16913 0.43354 0.35671 1.00000
  F5 F 0.57682 0.43354 0.76441 1.00000
  F6 F 0.16913 0.81241 0.73559 1.00000
  F7 F 0.81272 0.56272 0.25000 1.00000
  F8 F 0.42047 0.17047 0.25000 1.00000
  F9 F 0.42318 0.18759 0.85671 1.00000
  F10 F 0.83087 0.56646 0.64329 1.00000
  F11 F 0.42318 0.56646 0.23559 1.00000
  F12 F 0.83087 0.18759 0.26441 1.00000
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