导航

HEAS Data Platform · 材料科学计算数据库

CsLi2PuBr6

Alexandria ALEX

Alex-ID: agm004955751 · 空间群: R3 (#146)

基础信息

化学式
CsLi2PuBr6
Alex-ID
agm004955751
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
332.45
ų
晶胞参数 a
7.4832
Å
晶胞参数 b
7.4763
Å
晶胞参数 c
8.1112
Å
α 角
62.50
°
β 角
62.45
°
γ 角
60.04
°

组成

元素组成(原子分数)
组成信息
化学式
CsLi2PuBr6
Cs
1.00 · 10.0%
Li
2.00 · 20.0%
Pu
1.00 · 10.0%
Br
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0615
eV/atom
形成能
-1.5467
eV/atom
校正后总能量
-44.5201
eV
原始总能量
-44.5201
eV

电子结构

间接带隙
0.0437
eV
直接带隙
0.0705
eV
费米能级态密度
11.2143
总磁矩
5.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Cs3Pu2Br9 PuBr3 LiBr

计算时间

2022-07-25 06:50:40.919841

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: agm004955751).

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 agm004955751
data_agm004955751
_cell_length_a     7.48323
_cell_length_b     7.47633
_cell_length_c     8.11120
_cell_angle_alpha  62.49644
_cell_angle_beta   62.44626
_cell_angle_gamma  60.03770
_cell_volume       332.45266
_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 0.78568 0.78499 0.64402 1.00000
  Li1 Li 0.52652 0.52735 0.41994 1.00000
  Li2 Li 0.01285 0.01211 0.95975 1.00000
  Pu1 Pu 0.32135 0.32128 0.03618 1.00000
  Br1 Br 0.59341 0.27023 0.23285 1.00000
  Br2 Br 0.27000 0.90328 0.23332 1.00000
  Br3 Br 0.90370 0.59543 0.23234 1.00000
  Br4 Br 0.29493 0.74197 0.75147 1.00000
  Br5 Br 0.74225 0.21121 0.75210 1.00000
  Br6 Br 0.21092 0.29375 0.75322 1.00000
获取直接链接