NpClO10

Alexandria ALEX

Alex-ID: agm005246707 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

NpClO10

Alex-ID

agm005246707

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

453.01

Å³

晶胞参数 a

5.8426

晶胞参数 b

8.8587

晶胞参数 c

9.1876

α 角

72.30

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NpClO10

2.00 · 8.3%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.1982

eV/atom

形成能

-1.1533

eV/atom

校正后总能量

-155.2313

原始总能量

-141.1855

电子结构

间接带隙

0.2129

直接带隙

0.2132

费米能级态密度

2.7002

总磁矩

4.2182

μB

其他信息

原型 ID

ABC10_27_spg4

分解产物

NpO3 ClO6 O2

计算时间

2023-05-10 06:39:39.673588

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: agm005246707).

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

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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 agm005246707
data_agm005246707
_cell_length_a     5.84262
_cell_length_b     8.85873
_cell_length_c     9.18761
_cell_angle_alpha  72.29519
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.01086
_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 0.95985 0.18590 0.46046 1.00000
  Np2 Np 0.45985 0.81410 0.53954 1.00000
  Cl1 Cl 0.07090 0.72197 0.02715 1.00000
  Cl2 Cl 0.57090 0.27803 0.97285 1.00000
  O1 O 0.19757 0.04025 0.53499 1.00000
  O2 O 0.69757 0.95975 0.46501 1.00000
  O3 O 0.73362 0.33278 0.39110 1.00000
  O4 O 0.23362 0.66722 0.60890 1.00000
  O5 O 0.99602 0.15555 0.27459 1.00000
  O6 O 0.49602 0.84445 0.72541 1.00000
  O7 O 0.82886 0.13175 0.64757 1.00000
  O8 O 0.32886 0.86825 0.35243 1.00000
  O9 O 0.17425 0.34410 0.38100 1.00000
  O10 O 0.67425 0.65590 0.61900 1.00000
  O11 O 0.25439 0.29997 0.73242 1.00000
  O12 O 0.75439 0.70003 0.26758 1.00000
  O13 O 0.01924 0.83643 0.88053 1.00000
  O14 O 0.51924 0.16357 0.11947 1.00000
  O15 O 0.88376 0.80639 0.19319 1.00000
  O16 O 0.38376 0.19361 0.80681 1.00000
  O17 O 0.30993 0.71632 0.07136 1.00000
  O18 O 0.80993 0.28368 0.92864 1.00000
  O19 O 0.96161 0.56890 0.05520 1.00000
  O20 O 0.46161 0.43110 0.94480 1.00000

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