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CsDyPuI6

Alexandria ALEX

Alex-ID: agm005100249 · 空间群: P312 (#149)

Alexandria Database API

基础信息

化学式
CsDyPuI6
Alex-ID
agm005100249
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
488.37
ų
晶胞参数 a
8.0331
Å
晶胞参数 b
8.0330
Å
晶胞参数 c
8.7392
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsDyPuI6
Cs
1.00 · 11.1%
Dy
1.00 · 11.1%
Pu
1.00 · 11.1%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0229
eV/atom
形成能
-1.3165
eV/atom
校正后总能量
-40.9417
eV
原始总能量
-40.9417
eV

电子结构

间接带隙
0.0194
eV
直接带隙
0.0241
eV
费米能级态密度
20.5213
总磁矩
6.0001
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Cs3Dy2I9 DyI3 PuI2

计算时间

2022-12-15 20:43:17.399595

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: agm005100249).

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 agm005100249
data_agm005100249
_cell_length_a     8.03306
_cell_length_b     8.03299
_cell_length_c     8.73917
_cell_angle_alpha  90.00151
_cell_angle_beta   89.99577
_cell_angle_gamma  59.99682
_cell_volume       488.36544
_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 0.99999 1.00000 0.99999 1.00000
  Dy1 Dy 0.33331 0.33336 0.49996 1.00000
  Pu1 Pu 0.66663 0.66668 0.49998 1.00000
  I1 I 0.01408 0.36025 0.29288 1.00000
  I2 I 0.36020 0.01412 0.70710 1.00000
  I3 I 0.62561 0.36026 0.70711 1.00000
  I4 I 0.01409 0.62565 0.70710 1.00000
  I5 I 0.36023 0.62562 0.29289 1.00000
  I6 I 0.62562 0.01412 0.29290 1.00000
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