Pr6Cd(GeSe7)2

Alexandria ALEX

Alex-ID: agm020279766 · 空间群: P3 (#143)

Alexandria Database API

基础信息

化学式

Pr6Cd(GeSe7)2

Alex-ID

agm020279766

元素数

位点数

空间群

P3 (#143)

晶系

trigonal

体积

615.42

Å³

晶胞参数 a

10.7786

晶胞参数 b

10.7786

晶胞参数 c

6.1168

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Pr6Cd(GeSe7)2

6.00 · 26.1%

1.00 · 4.3%

2.00 · 8.7%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-1.3688

eV/atom

校正后总能量

-119.2138

原始总能量

-119.2138

电子结构

间接带隙

1.3957

直接带隙

1.5433

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6D14_0_spg143

分解产物

Pr8Se15 Pr6Ge3Se14 CdSe Pr2Se3

计算时间

2024-11-07 10:59:23.741814

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: agm020279766).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020279766
data_agm020279766
_cell_length_a     10.77856
_cell_length_b     10.77856
_cell_length_c     6.11676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       615.42286
_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
  Pr1 Pr 0.20553 0.89525 0.25315 1.00000
  Pr2 Pr 0.68972 0.79447 0.25315 1.00000
  Pr3 Pr 0.10475 0.31028 0.25315 1.00000
  Pr4 Pr 0.46157 0.43811 0.75482 1.00000
  Pr5 Pr 0.97653 0.53843 0.75482 1.00000
  Pr6 Pr 0.56189 0.02347 0.75482 1.00000
  Cd1 Cd 0.33333 0.66667 0.49147 1.00000
  Ge1 Ge 0.00000 0.00000 0.83524 1.00000
  Ge2 Ge 0.66667 0.33333 0.34161 1.00000
  Se1 Se 0.00000 0.00000 0.45085 1.00000
  Se2 Se 0.66667 0.33333 0.95642 1.00000
  Se3 Se 0.07518 0.57476 0.24161 1.00000
  Se4 Se 0.49958 0.92482 0.24161 1.00000
  Se5 Se 0.42524 0.50042 0.24161 1.00000
  Se6 Se 0.59140 0.76077 0.72977 1.00000
  Se7 Se 0.16937 0.40860 0.72977 1.00000
  Se8 Se 0.23923 0.83063 0.72977 1.00000
  Se9 Se 0.85045 0.08273 0.99623 1.00000
  Se10 Se 0.23228 0.14955 0.99623 1.00000
  Se11 Se 0.91727 0.76772 0.99623 1.00000
  Se12 Se 0.81625 0.25026 0.50050 1.00000
  Se13 Se 0.43401 0.18375 0.50050 1.00000
  Se14 Se 0.74974 0.56599 0.50050 1.00000

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