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GdP2F9

Alexandria ALEX

Alex-ID: agm101973530 · 空间群: P1 (#1)

基础信息

化学式
GdP2F9
Alex-ID
agm101973530
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
211.58
ų
晶胞参数 a
3.7950
Å
晶胞参数 b
7.8080
Å
晶胞参数 c
7.9660
Å
α 角
64.02
°
β 角
92.51
°
γ 角
87.93
°

组成

元素组成(原子分数)
组成信息
化学式
GdP2F9
Gd
1.00 · 8.3%
P
2.00 · 16.7%
F
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1160
eV/atom
形成能
-3.1392
eV/atom
校正后总能量
-75.3564
eV
原始总能量
-75.3564
eV

电子结构

间接带隙
3.5886
eV
直接带隙
3.6120
eV
费米能级态密度
0.0000
总磁矩
6.9986
μB

其他信息

原型 ID

AB2C9_589_spg1

分解产物

PF3 GdF3

计算时间

2025-05-19 15:45:56

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: agm101973530).

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 agm101973530
data_agm101973530
_cell_length_a     3.79499
_cell_length_b     7.80798
_cell_length_c     7.96598
_cell_angle_alpha  64.01967
_cell_angle_beta   92.51408
_cell_angle_gamma  87.93454
_cell_volume       211.58277
_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
  Gd1 Gd 0.90589 0.13148 0.88657 1.00000
  P1 P 0.17007 0.74502 0.68614 1.00000
  P2 P 0.67529 0.39184 0.30202 1.00000
  F1 F 0.93543 0.69772 0.54302 1.00000
  F2 F 0.83808 0.33600 0.51547 1.00000
  F3 F 0.99304 0.60807 0.87439 1.00000
  F4 F 0.38419 0.31915 0.80591 1.00000
  F5 F 0.41633 0.22198 0.36446 1.00000
  F6 F 0.91973 0.10334 0.15352 1.00000
  F7 F 0.39908 0.55641 0.29213 1.00000
  F8 F 0.93818 0.93857 0.65416 1.00000
  F9 F 0.42469 0.95041 0.92220 1.00000
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