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Cs5Pu2Br12

Alexandria ALEX

Alex-ID: agm005669844 · 空间群: C2/m (#12)

基础信息

化学式
Cs5Pu2Br12
Alex-ID
agm005669844
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
806.70
ų
晶胞参数 a
8.9044
Å
晶胞参数 b
10.1893
Å
晶胞参数 c
10.1893
Å
α 角
63.14
°
β 角
79.79
°
γ 角
79.79
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5Pu2Br12
Cs
5.00 · 26.3%
Pu
2.00 · 10.5%
Br
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0943
eV/atom
形成能
-1.5766
eV/atom
校正后总能量
-82.9756
eV
原始总能量
-82.9756
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
21.4336
总磁矩
9.0000
μB

其他信息

原型 ID

A2B5C12_124_spg12

分解产物

Cs3PuBr6 Cs2PuBr6

计算时间

2023-06-27 14:56:15.300527

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: agm005669844).

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 agm005669844
data_agm005669844
_cell_length_a     8.90440
_cell_length_b     10.18928
_cell_length_c     10.18927
_cell_angle_alpha  63.14437
_cell_angle_beta   79.78648
_cell_angle_gamma  79.78647
_cell_volume       806.70047
_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 0.99154 0.25040 0.25040 1.00000
  Cs2 Cs 0.51326 0.36384 0.36384 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.48674 0.63616 0.63616 1.00000
  Cs5 Cs 0.00846 0.74960 0.74960 1.00000
  Pu1 Pu 0.00000 0.75120 0.24880 1.00000
  Pu2 Pu 1.00000 0.24880 0.75120 1.00000
  Br1 Br 0.84734 0.07033 0.07033 1.00000
  Br2 Br 0.21021 0.14267 0.55768 1.00000
  Br3 Br 0.21021 0.55768 0.14267 1.00000
  Br4 Br 0.78505 0.10530 0.68831 1.00000
  Br5 Br 0.78505 0.68831 0.10530 1.00000
  Br6 Br 0.83306 0.47169 0.47169 1.00000
  Br7 Br 0.16694 0.52831 0.52831 1.00000
  Br8 Br 0.21495 0.89470 0.31169 1.00000
  Br9 Br 0.21495 0.31169 0.89470 1.00000
  Br10 Br 0.78979 0.85733 0.44232 1.00000
  Br11 Br 0.78979 0.44232 0.85733 1.00000
  Br12 Br 0.15266 0.92967 0.92967 1.00000
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