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RbNpPbSe3

Alexandria ALEX

Alex-ID: agm005033751 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbNpPbSe3
Alex-ID
agm005033751
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
441.95
ų
晶胞参数 a
4.3424
Å
晶胞参数 b
8.7534
Å
晶胞参数 c
12.2444
Å
α 角
108.28
°
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
RbNpPbSe3
Rb
2.00 · 16.7%
Np
2.00 · 16.7%
Pb
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0735
eV/atom
形成能
-0.9508
eV/atom
校正后总能量
-67.5866
eV
原始总能量
-67.5866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
19.4173
总磁矩
-7.7671
μB

其他信息

原型 ID

ABCD3_671_spg11

分解产物

Rb2(NpSe2)3 Rb3Np2PbSe6 Pb PbSe

计算时间

2022-07-07 08:49:25.110973

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: agm005033751).

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 agm005033751
data_agm005033751
_cell_length_a     4.34245
_cell_length_b     8.75342
_cell_length_c     12.24437
_cell_angle_alpha  108.27629
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       441.94585
_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 0.75000 0.80715 0.78021 1.00000
  Rb2 Rb 0.25000 0.19285 0.21979 1.00000
  Np1 Np 0.25000 0.63317 0.14772 1.00000
  Np2 Np 0.75000 0.36683 0.85228 1.00000
  Pb1 Pb 0.25000 0.17529 0.57283 1.00000
  Pb2 Pb 0.75000 0.82471 0.42717 1.00000
  Se1 Se 0.25000 0.60724 0.37994 1.00000
  Se2 Se 0.75000 0.87349 0.20857 1.00000
  Se3 Se 0.75000 0.39904 0.09278 1.00000
  Se4 Se 0.75000 0.39276 0.62006 1.00000
  Se5 Se 0.25000 0.60096 0.90722 1.00000
  Se6 Se 0.25000 0.12651 0.79143 1.00000
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