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YIn2F9

Alexandria ALEX

Alex-ID: agm101890328 · 空间群: P1 (#1)

基础信息

化学式
YIn2F9
Alex-ID
agm101890328
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
192.22
ų
晶胞参数 a
3.5494
Å
晶胞参数 b
7.9027
Å
晶胞参数 c
8.3027
Å
α 角
122.07
°
β 角
79.12
°
γ 角
89.67
°

组成

元素组成(原子分数)
组成信息
化学式
YIn2F9
Y
1.00 · 8.3%
In
2.00 · 16.7%
F
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1104
eV/atom
形成能
-3.2756
eV/atom
校正后总能量
-64.0943
eV
原始总能量
-64.0943
eV

电子结构

间接带隙
3.4575
eV
直接带隙
3.4978
eV
费米能级态密度
0.0000
总磁矩
0.0960
μB

其他信息

原型 ID

AB2C9_578_spg1

分解产物

YInF6 InF3

计算时间

2025-05-19 16:08:22

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: agm101890328).

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 agm101890328
data_agm101890328
_cell_length_a     3.54944
_cell_length_b     7.90270
_cell_length_c     8.30271
_cell_angle_alpha  122.07329
_cell_angle_beta   79.11719
_cell_angle_gamma  89.66932
_cell_volume       192.21717
_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
  Y1 Y 0.77979 0.94350 0.92770 1.00000
  In1 In 0.88425 0.32811 0.73429 1.00000
  In2 In 0.13593 0.73714 0.25662 1.00000
  F1 F 0.45519 0.27597 0.57594 1.00000
  F2 F 0.85809 0.60881 0.76845 1.00000
  F3 F 0.27015 0.49875 0.95978 1.00000
  F4 F 0.36429 0.86935 0.74014 1.00000
  F5 F 0.61402 0.61906 0.30738 1.00000
  F6 F 0.67276 0.83774 0.16588 1.00000
  F7 F 0.19178 0.06591 0.12282 1.00000
  F8 F 0.98679 0.99661 0.52568 1.00000
  F9 F 0.78696 0.21905 0.91533 1.00000
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