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NbPbF7

Alexandria ALEX

Alex-ID: agm024134480 · 空间群: P2_1/m (#11)

基础信息

化学式
NbPbF7
Alex-ID
agm024134480
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
258.27
ų
晶胞参数 a
5.0179
Å
晶胞参数 b
7.4327
Å
晶胞参数 c
6.9444
Å
α 角
90.00
°
β 角
94.31
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NbPbF7
Nb
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.1957
eV/atom
校正后总能量
-104.9663
eV
原始总能量
-104.9663
eV

电子结构

间接带隙
4.1277
eV
直接带隙
4.2163
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC7_12_spg11

分解产物

NbPbF7

计算时间

2025-02-24 00:04:33

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: agm024134480).

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 agm024134480
data_agm024134480
_cell_length_a     5.01792
_cell_length_b     7.43266
_cell_length_c     6.94436
_cell_angle_alpha  90.00000
_cell_angle_beta   94.30570
_cell_angle_gamma  90.00000
_cell_volume       258.26927
_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
  Nb1 Nb 0.46770 0.25000 0.78350 1.00000
  Nb2 Nb 0.53230 0.75000 0.21650 1.00000
  Pb1 Pb 0.99774 0.75000 0.67174 1.00000
  Pb2 Pb 0.00226 0.25000 0.32826 1.00000
  F1 F 0.34715 0.75000 0.95131 1.00000
  F2 F 0.33190 0.52796 0.21376 1.00000
  F3 F 0.66810 0.02796 0.78624 1.00000
  F4 F 0.19396 0.42122 0.63736 1.00000
  F5 F 0.59380 0.25000 0.51072 1.00000
  F6 F 0.40620 0.75000 0.48928 1.00000
  F7 F 0.65285 0.25000 0.04869 1.00000
  F8 F 0.19396 0.07878 0.63736 1.00000
  F9 F 0.80604 0.57878 0.36264 1.00000
  F10 F 0.82531 0.75000 0.05100 1.00000
  F11 F 0.80604 0.92122 0.36264 1.00000
  F12 F 0.66810 0.47204 0.78624 1.00000
  F13 F 0.17469 0.25000 0.94900 1.00000
  F14 F 0.33190 0.97204 0.21376 1.00000
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