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Pm6Cd15Hg8

Alexandria ALEX

Alex-ID: agm009667010 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Pm6Cd15Hg8
Alex-ID
agm009667010
元素数
3
位点数
29
空间群
Fm-3m (#225)
晶系
cubic
体积
728.74
ų
晶胞参数 a
10.1010
Å
晶胞参数 b
10.1010
Å
晶胞参数 c
10.1010
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm6Cd15Hg8
Pm
6.00 · 20.7%
Cd
15.00 · 51.7%
Hg
8.00 · 27.6%

能量与稳定性

凸包上方能量
0.0441
eV/atom
形成能
-0.2504
eV/atom
校正后总能量
-52.5069
eV
原始总能量
-52.5069
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.0208
总磁矩
0.0001
μB

其他信息

原型 ID

A6B8C15_0_spg225

分解产物

Pm2Cd17 PmCd5 PmCdHg2

计算时间

2025-02-24 00:54:23

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: agm009667010).

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 agm009667010
data_agm009667010
_cell_length_a     10.10096
_cell_length_b     10.10096
_cell_length_c     10.10096
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       728.74000
_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
  Pm1 Pm 0.22546 0.77454 0.77454 1.00000
  Pm2 Pm 0.77454 0.22546 0.22546 1.00000
  Pm3 Pm 0.22546 0.77454 0.22546 1.00000
  Pm4 Pm 0.77454 0.22546 0.77454 1.00000
  Pm5 Pm 0.77454 0.77454 0.22546 1.00000
  Pm6 Pm 0.22546 0.22546 0.77454 1.00000
  Cd1 Cd 0.38210 0.85370 0.38210 1.00000
  Cd2 Cd 0.61790 0.14630 0.61790 1.00000
  Cd3 Cd 0.85370 0.38210 0.38210 1.00000
  Cd4 Cd 0.38210 0.38210 0.38210 1.00000
  Cd5 Cd 0.14630 0.61790 0.61790 1.00000
  Cd6 Cd 0.61790 0.61790 0.61790 1.00000
  Cd7 Cd 0.38210 0.38210 0.85370 1.00000
  Cd8 Cd 0.61790 0.61790 0.14630 1.00000
  Cd9 Cd 0.00000 0.50000 0.50000 1.00000
  Cd10 Cd 0.50000 0.00000 0.00000 1.00000
  Cd11 Cd 0.00000 0.50000 0.00000 1.00000
  Cd12 Cd 0.50000 0.00000 0.50000 1.00000
  Cd13 Cd 0.50000 0.50000 0.00000 1.00000
  Cd14 Cd 0.00000 0.00000 0.50000 1.00000
  Cd15 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.14773 0.55680 0.14773 1.00000
  Hg2 Hg 0.85227 0.44320 0.85227 1.00000
  Hg3 Hg 0.55680 0.14773 0.14773 1.00000
  Hg4 Hg 0.14773 0.14773 0.14773 1.00000
  Hg5 Hg 0.44320 0.85227 0.85227 1.00000
  Hg6 Hg 0.85227 0.85227 0.85227 1.00000
  Hg7 Hg 0.14773 0.14773 0.55680 1.00000
  Hg8 Hg 0.85227 0.85227 0.44320 1.00000
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