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CsNpF5

Alexandria ALEX

Alex-ID: agm077728271 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
CsNpF5
Alex-ID
agm077728271
元素数
3
位点数
14
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
294.11
ų
晶胞参数 a
8.7482
Å
晶胞参数 b
8.7482
Å
晶胞参数 c
5.7036
Å
α 角
90.00
°
β 角
90.00
°
γ 角
137.64
°

组成

元素组成（原子分数）
组成信息
化学式
CsNpF5
Cs
2.00 · 14.3%
Np
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0156
eV/atom
形成能
-3.6558
eV/atom
校正后总能量
-92.9806
eV
原始总能量
-92.9806
eV

电子结构

间接带隙
0.1201
eV
直接带隙
0.1226
eV
费米能级态密度
10.0914
总磁矩
6.0000
μB

其他信息

原型 ID

ABC5_1745_spg63

分解产物

CsNpF5

计算时间

2025-01-09 09:30:05

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: agm077728271).

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 agm077728271
data_agm077728271
_cell_length_a     8.74822
_cell_length_b     8.74822
_cell_length_c     5.70358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.64064
_cell_volume       294.10592
_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
  Cs1 Cs 0.84162 0.15838 0.28210 1.00000
  Cs2 Cs 0.15838 0.84162 0.78210 1.00000
  Np1 Np 0.57723 0.42277 0.31710 1.00000
  Np2 Np 0.42277 0.57723 0.81710 1.00000
  F1 F 0.09997 0.43315 0.73237 1.00000
  F2 F 0.90003 0.56685 0.23237 1.00000
  F3 F 0.56685 0.90003 0.73237 1.00000
  F4 F 0.43315 0.09997 0.23237 1.00000
  F5 F 0.29909 0.28022 0.01895 1.00000
  F6 F 0.71978 0.70091 0.01895 1.00000
  F7 F 0.70091 0.71978 0.51895 1.00000
  F8 F 0.28022 0.29909 0.51895 1.00000
  F9 F 0.63434 0.36566 0.65399 1.00000
  F10 F 0.36566 0.63434 0.15399 1.00000
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