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Pm3Hg3Au2

Alexandria ALEX

Alex-ID: agm003328014 · 空间群: C2/m (#12)

基础信息

化学式
Pm3Hg3Au2
Alex-ID
agm003328014
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
206.37
ų
晶胞参数 a
4.1952
Å
晶胞参数 b
5.2074
Å
晶胞参数 c
10.1769
Å
α 角
108.04
°
β 角
101.89
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Hg3Au2
Pm
3.00 · 37.5%
Hg
3.00 · 37.5%
Au
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1098
eV/atom
形成能
-0.4940
eV/atom
校正后总能量
-25.8413
eV
原始总能量
-25.8413
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
8.0944
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_128_spg71

分解产物

Pm3(Hg2Au)2 Pm3Hg5 PmAu

计算时间

2022-01-22 22:51:12.366741

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: agm003328014).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003328014
data_agm003328014
_cell_length_a     4.19523
_cell_length_b     5.20743
_cell_length_c     10.17689
_cell_angle_alpha  108.03951
_cell_angle_beta   101.89483
_cell_angle_gamma  90.00000
_cell_volume       206.37269
_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 0.85032 0.31063 0.70065 1.00000
  Pm2 Pm 0.14968 0.68937 0.29935 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.37517 0.84468 0.75034 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.62483 0.15532 0.24966 1.00000
  Au1 Au 0.76178 0.71713 0.52357 1.00000
  Au2 Au 0.23822 0.28287 0.47643 1.00000
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