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PmZnHg2

Alexandria ALEX

Alex-ID: agm005644737 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
PmZnHg2
Alex-ID
agm005644737
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
379.46
ų
晶胞参数 a
4.5840
Å
晶胞参数 b
9.5643
Å
晶胞参数 c
8.9532
Å
α 角
90.00
°
β 角
104.83
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PmZnHg2
Pm
4.00 · 25.0%
Zn
4.00 · 25.0%
Hg
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0679
eV/atom
形成能
-0.2808
eV/atom
校正后总能量
-31.4951
eV
原始总能量
-31.4951
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
10.4038
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7722_spg63

分解产物

PmHg2 PmHg3 Pm2Zn17

计算时间

2023-07-13 18:53:05.982827

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: agm005644737).

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 agm005644737
data_agm005644737
_cell_length_a     4.58404
_cell_length_b     9.56433
_cell_length_c     8.95318
_cell_angle_alpha  89.99997
_cell_angle_beta   104.83258
_cell_angle_gamma  90.00000
_cell_volume       379.45640
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.30054 0.75000 0.60109 1.00000
  Pm4 Pm 0.69946 0.25000 0.39891 1.00000
  Zn1 Zn 0.14365 0.47493 0.28731 1.00000
  Zn2 Zn 0.85635 0.97493 0.71269 1.00000
  Zn3 Zn 0.14365 0.02507 0.28731 1.00000
  Zn4 Zn 0.85635 0.52507 0.71269 1.00000
  Hg1 Hg 0.89858 0.25000 0.79719 1.00000
  Hg2 Hg 0.94144 0.75000 0.88289 1.00000
  Hg3 Hg 0.10142 0.75000 0.20281 1.00000
  Hg4 Hg 0.05856 0.25000 0.11711 1.00000
  Hg5 Hg 0.69306 0.59288 0.38613 1.00000
  Hg6 Hg 0.30694 0.40712 0.61387 1.00000
  Hg7 Hg 0.30694 0.09288 0.61387 1.00000
  Hg8 Hg 0.69306 0.90712 0.38613 1.00000
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