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K2NaNpF6

Alexandria ALEX

Alex-ID: agm004928056 · 空间群: P2_1/c (#14)

基础信息

化学式
K2NaNpF6
Alex-ID
agm004928056
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
359.83
ų
晶胞参数 a
6.2634
Å
晶胞参数 b
6.4320
Å
晶胞参数 c
8.9325
Å
α 角
90.00
°
β 角
89.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2NaNpF6
K
4.00 · 20.0%
Na
2.00 · 10.0%
Np
2.00 · 10.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0179
eV/atom
形成能
-3.3096
eV/atom
校正后总能量
-116.1661
eV
原始总能量
-116.1661
eV

电子结构

间接带隙
0.3975
eV
直接带隙
0.3975
eV
费米能级态密度
2.0834
总磁矩
8.0003
μB

其他信息

原型 ID

ABC2D6_6_spg14

分解产物

KNpF4 K3NpF6 NaF

计算时间

2022-07-23 06:10:30.111525

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: agm004928056).

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 agm004928056
data_agm004928056
_cell_length_a     6.26342
_cell_length_b     6.43196
_cell_length_c     8.93251
_cell_angle_alpha  90.00000
_cell_angle_beta   89.27906
_cell_angle_gamma  90.00000
_cell_volume       359.82737
_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
  K1 K 0.01433 0.95054 0.25212 1.00000
  K2 K 0.51433 0.54946 0.75212 1.00000
  K3 K 0.98567 0.04946 0.74788 1.00000
  K4 K 0.48567 0.45054 0.24788 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  F1 F 0.29446 0.70038 0.04776 1.00000
  F2 F 0.79446 0.79962 0.54776 1.00000
  F3 F 0.70554 0.29962 0.95224 1.00000
  F4 F 0.20554 0.20038 0.45224 1.00000
  F5 F 0.30198 0.70997 0.44573 1.00000
  F6 F 0.80198 0.79003 0.94573 1.00000
  F7 F 0.69802 0.29003 0.55427 1.00000
  F8 F 0.19802 0.20997 0.05427 1.00000
  F9 F 0.90264 0.53798 0.24685 1.00000
  F10 F 0.40264 0.96202 0.74685 1.00000
  F11 F 0.09736 0.46202 0.75315 1.00000
  F12 F 0.59736 0.03798 0.25315 1.00000
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