Cs2PrCl6

Alexandria ALEX

Alex-ID: agm003491985 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Cs2PrCl6

Alex-ID

agm003491985

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

297.66

Å³

晶胞参数 a

4.5082

晶胞参数 b

8.7246

晶胞参数 c

8.7351

α 角

119.96

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2PrCl6

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.1159

eV/atom

形成能

-2.2355

eV/atom

校正后总能量

-34.1392

原始总能量

-34.1392

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

8.5930

总磁矩

1.1303

μB

其他信息

原型 ID

AB2C6_1_spg189

分解产物

CsCl3 CsPr2Cl7 Cs2PrCl5

计算时间

2022-02-23 20:41:20.098111

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: agm003491985).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003491985
data_agm003491985
_cell_length_a     4.50821
_cell_length_b     8.72461
_cell_length_c     8.73509
_cell_angle_alpha  119.96032
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.66066
_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 0.00000 0.33287 0.66632 1.00000
  Cs2 Cs 0.00000 0.66655 0.33368 1.00000
  Pr1 Pr 0.50000 0.00037 0.00000 1.00000
  Cl1 Cl 0.50000 0.66830 0.00000 1.00000
  Cl2 Cl 0.50000 0.33188 0.33220 1.00000
  Cl3 Cl 0.50000 0.99968 0.66780 1.00000
  Cl4 Cl 0.00000 0.22336 1.00000 1.00000
  Cl5 Cl 0.00000 0.77718 0.77733 1.00000
  Cl6 Cl 0.00000 0.99985 0.22267 1.00000

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