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Pm2Y(CdHg)2

Alexandria ALEX

Alex-ID: agm004547423 · 空间群: R-3m (#166)

基础信息

化学式
Pm2Y(CdHg)2
Alex-ID
agm004547423
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
190.74
ų
晶胞参数 a
4.9463
Å
晶胞参数 b
4.9463
Å
晶胞参数 c
9.4444
Å
α 角
74.82
°
β 角
74.82
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Y(CdHg)2
Pm
2.00 · 28.6%
Y
1.00 · 14.3%
Cd
2.00 · 28.6%
Hg
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1667
eV/atom
形成能
-0.2430
eV/atom
校正后总能量
-20.2345
eV
原始总能量
-20.2345
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
5.8107
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_139_spg166

分解产物

PmCd2 YHg PmHg

计算时间

2022-06-23 03:19:53.481605

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: agm004547423).

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 agm004547423
data_agm004547423
_cell_length_a     4.94630
_cell_length_b     4.94630
_cell_length_c     9.44438
_cell_angle_alpha  74.81926
_cell_angle_beta   74.81926
_cell_angle_gamma  60.00000
_cell_volume       190.74095
_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 0.12548 0.12548 0.62357 1.00000
  Pm2 Pm 0.87452 0.87452 0.37643 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.73837 0.73837 0.78489 1.00000
  Cd2 Cd 0.26163 0.26163 0.21511 1.00000
  Hg1 Hg 0.60555 0.60555 0.18335 1.00000
  Hg2 Hg 0.39445 0.39445 0.81665 1.00000
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