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CsPuMnO6

Alexandria ALEX

Alex-ID: agm005069752 · 空间群: P312 (#149)

基础信息

化学式
CsPuMnO6
Alex-ID
agm005069752
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
165.23
ų
晶胞参数 a
5.2831
Å
晶胞参数 b
5.2840
Å
晶胞参数 c
6.8342
Å
α 角
90.04
°
β 角
90.09
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsPuMnO6
Cs
1.00 · 11.1%
Pu
1.00 · 11.1%
Mn
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0659
eV/atom
形成能
-2.3748
eV/atom
校正后总能量
-75.4802
eV
原始总能量
-69.5856
eV

电子结构

间接带隙
0.5197
eV
直接带隙
0.5724
eV
费米能级态密度
0.1914
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD6_77_spg149

分解产物

CsMn8O16 CsPuO4 CsO12 PuO3

计算时间

2022-12-17 21:05:03.814209

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: agm005069752).

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 agm005069752
data_agm005069752
_cell_length_a     5.28313
_cell_length_b     5.28398
_cell_length_c     6.83422
_cell_angle_alpha  90.04464
_cell_angle_beta   90.08516
_cell_angle_gamma  60.00382
_cell_volume       165.22974
_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 0.99992 0.00010 0.99999 1.00000
  Pu1 Pu 0.66661 0.66673 0.49999 1.00000
  Mn1 Mn 0.33331 0.33335 0.49999 1.00000
  O1 O 0.00984 0.37066 0.34184 1.00000
  O2 O 0.37104 0.01017 0.65826 1.00000
  O3 O 0.61945 0.37069 0.65814 1.00000
  O4 O 0.01062 0.61912 0.65817 1.00000
  O5 O 0.37022 0.61910 0.34180 1.00000
  O6 O 0.61877 0.01014 0.34173 1.00000
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