NpZn(OF2)3

Alexandria ALEX

Alex-ID: agm005224079 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

NpZn(OF2)3

Alex-ID

agm005224079

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

382.52

Å³

晶胞参数 a

6.8843

晶胞参数 b

6.8843

晶胞参数 c

9.2879

α 角

78.71

β 角

78.71

γ 角

63.24

组成

元素组成（原子分数）

组成信息

化学式

NpZn(OF2)3

2.00 · 9.1%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.5186

eV/atom

形成能

-2.1758

eV/atom

校正后总能量

-123.1023

原始总能量

-118.8886

电子结构

间接带隙

0.1502

直接带隙

0.1856

费米能级态密度

6.7975

总磁矩

5.9291

μB

其他信息

原型 ID

ABC3D6_109_spg15

分解产物

Np(OF)2 Zn(OF)2 NpF6

计算时间

2023-05-09 07:55:48.480117

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: agm005224079).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005224079
data_agm005224079
_cell_length_a     6.88429
_cell_length_b     6.88429
_cell_length_c     9.28794
_cell_angle_alpha  78.70574
_cell_angle_beta   78.70574
_cell_angle_gamma  63.24416
_cell_volume       382.52039
_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
  Np1 Np 0.76012 0.23988 0.00000 1.00000
  Np2 Np 0.50429 0.49571 0.50000 1.00000
  Zn1 Zn 0.61621 0.84641 0.76321 1.00000
  Zn2 Zn 0.15359 0.38379 0.23679 1.00000
  O1 O 0.25480 0.74520 0.50000 1.00000
  O2 O 0.91567 0.77979 0.74419 1.00000
  O3 O 0.22021 0.08433 0.25581 1.00000
  O4 O 0.32442 0.05800 0.78905 1.00000
  O5 O 0.94200 0.67558 0.21095 1.00000
  O6 O 0.01187 0.98813 0.00000 1.00000
  F1 F 0.62956 0.15978 0.54412 1.00000
  F2 F 0.84022 0.37044 0.45588 1.00000
  F3 F 0.61016 0.58674 0.92067 1.00000
  F4 F 0.41326 0.38984 0.07933 1.00000
  F5 F 0.60350 0.70160 0.59698 1.00000
  F6 F 0.29840 0.39650 0.40302 1.00000
  F7 F 0.38964 0.44000 0.71780 1.00000
  F8 F 0.56000 0.61036 0.28220 1.00000
  F9 F 0.83844 0.26310 0.77499 1.00000
  F10 F 0.73690 0.16156 0.22501 1.00000
  F11 F 0.62751 0.03900 0.95508 1.00000
  F12 F 0.96100 0.37249 0.04492 1.00000

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