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Cs2RbNpO5

Alexandria ALEX

Alex-ID: agm005177833 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Cs2RbNpO5
Alex-ID
agm005177833
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
200.99
ų
晶胞参数 a
4.3849
Å
晶胞参数 b
6.6336
Å
晶胞参数 c
7.9720
Å
α 角
114.59
°
β 角
105.96
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2RbNpO5
Cs
2.00 · 22.2%
Rb
1.00 · 11.1%
Np
1.00 · 11.1%
O
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0156
eV/atom
形成能
-2.6136
eV/atom
校正后总能量
-63.9343
eV
原始总能量
-60.4229
eV

电子结构

间接带隙
1.0849
eV
直接带隙
1.1101
eV
费米能级态密度
-0.0163
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_208_spg71

分解产物

CsRb2NpO5 Cs3NpO5

计算时间

2023-01-17 15:16:38.105638

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: agm005177833).

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 agm005177833
data_agm005177833
_cell_length_a     4.38486
_cell_length_b     6.63365
_cell_length_c     7.97197
_cell_angle_alpha  114.58614
_cell_angle_beta   105.96307
_cell_angle_gamma  90.00000
_cell_volume       200.98719
_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
  Cs1 Cs 0.22572 0.22572 0.45144 1.00000
  Cs2 Cs 0.77428 0.77428 0.54856 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  O1 O 0.60171 0.89330 0.20342 1.00000
  O2 O 0.39829 0.10670 0.79658 1.00000
  O3 O 0.39829 0.68988 0.79658 1.00000
  O4 O 0.60171 0.31012 0.20342 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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