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Rb3Ac2NpSe6

Alexandria ALEX

Alex-ID: agm004604759 · 空间群: C2/m (#12)

基础信息

化学式
Rb3Ac2NpSe6
Alex-ID
agm004604759
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
427.31
ų
晶胞参数 a
7.8476
Å
晶胞参数 b
7.8476
Å
晶胞参数 c
8.4294
Å
α 角
98.94
°
β 角
98.94
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3Ac2NpSe6
Rb
3.00 · 25.0%
Ac
2.00 · 16.7%
Np
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0188
eV/atom
形成能
-1.5953
eV/atom
校正后总能量
-64.1475
eV
原始总能量
-64.1475
eV

电子结构

间接带隙
0.3086
eV
直接带隙
0.3169
eV
费米能级态密度
4.5675
总磁矩
4.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

RbNpSe2 RbAcSe2

计算时间

2022-06-29 12:28:44.270591

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: agm004604759).

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 agm004604759
data_agm004604759
_cell_length_a     7.84762
_cell_length_b     7.84762
_cell_length_c     8.42939
_cell_angle_alpha  98.93833
_cell_angle_beta   98.93833
_cell_angle_gamma  120.00140
_cell_volume       427.31214
_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
  Rb1 Rb 0.16800 0.83200 0.50000 1.00000
  Rb2 Rb 0.83200 0.16800 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.33348 0.66652 0.00000 1.00000
  Ac2 Ac 0.66652 0.33348 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93229 0.61240 0.79667 1.00000
  Se2 Se 0.74829 0.74829 0.20327 1.00000
  Se3 Se 0.06771 0.38760 0.20333 1.00000
  Se4 Se 0.61240 0.93229 0.79667 1.00000
  Se5 Se 0.25171 0.25171 0.79673 1.00000
  Se6 Se 0.38760 0.06771 0.20333 1.00000
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