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Cs2NpPO6

Alexandria ALEX

Alex-ID: agm004923973 · 空间群: I4/mmm (#139)

基础信息

化学式
Cs2NpPO6
Alex-ID
agm004923973
元素数
4
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
184.48
ų
晶胞参数 a
5.6136
Å
晶胞参数 b
5.6137
Å
晶胞参数 c
7.0732
Å
α 角
66.62
°
β 角
66.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2NpPO6
Cs
2.00 · 20.0%
Np
1.00 · 10.0%
P
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.4004
eV/atom
形成能
-2.5222
eV/atom
校正后总能量
-75.0345
eV
原始总能量
-70.8208
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0512
eV
费米能级态密度
4.9117
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D6_378_spg139

分解产物

Cs4Np(PO5)2 NpO2

计算时间

2022-07-31 00:49:30.295669

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: agm004923973).

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 agm004923973
data_agm004923973
_cell_length_a     5.61362
_cell_length_b     5.61367
_cell_length_c     7.07320
_cell_angle_alpha  66.61703
_cell_angle_beta   66.61755
_cell_angle_gamma  90.00135
_cell_volume       184.47826
_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 0.75004 0.24997 0.49999 1.00000
  Cs2 Cs 0.24996 0.75003 0.50001 1.00000
  Np1 Np 1.00000 1.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  O1 O 0.16194 0.16194 0.67615 1.00000
  O2 O 0.70575 0.70573 0.99993 1.00000
  O3 O 0.29432 0.70570 0.00000 1.00000
  O4 O 0.70567 0.29430 0.00000 1.00000
  O5 O 0.29424 0.29427 0.00008 1.00000
  O6 O 0.83806 0.83806 0.32385 1.00000
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