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CaNp2Cl8

Alexandria ALEX

Alex-ID: agm003523974 · 空间群: C2/m (#12)

基础信息

化学式
CaNp2Cl8
Alex-ID
agm003523974
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
344.65
ų
晶胞参数 a
7.7310
Å
晶胞参数 b
7.7333
Å
晶胞参数 c
7.7333
Å
α 角
56.69
°
β 角
66.55
°
γ 角
66.55
°

组成

元素组成(原子分数)
组成信息
化学式
CaNp2Cl8
Ca
1.00 · 9.1%
Np
2.00 · 18.2%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1582
eV/atom
形成能
-2.1793
eV/atom
校正后总能量
-61.8866
eV
原始总能量
-61.8866
eV

电子结构

间接带隙
0.0329
eV
直接带隙
0.0343
eV
费米能级态密度
13.4942
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C8_427_spg12

分解产物

NpCl3 CaCl2

计算时间

2022-03-14 00:07:38.740072

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: agm003523974).

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 agm003523974
data_agm003523974
_cell_length_a     7.73103
_cell_length_b     7.73332
_cell_length_c     7.73332
_cell_angle_alpha  56.69470
_cell_angle_beta   66.55082
_cell_angle_gamma  66.55082
_cell_volume       344.65436
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.57802 0.86400 0.86400 1.00000
  Np2 Np 0.42198 0.13600 0.13600 1.00000
  Cl1 Cl 0.27038 0.25231 0.80350 1.00000
  Cl2 Cl 0.72962 0.19650 0.74769 1.00000
  Cl3 Cl 0.30654 0.78721 0.78721 1.00000
  Cl4 Cl 0.69346 0.21279 0.21279 1.00000
  Cl5 Cl 0.27038 0.80350 0.25231 1.00000
  Cl6 Cl 0.72962 0.74769 0.19650 1.00000
  Cl7 Cl 0.85253 0.67006 0.67006 1.00000
  Cl8 Cl 0.14747 0.32994 0.32994 1.00000
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