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Pm6Hg5Rh

Alexandria ALEX

Alex-ID: agm006114850 · 空间群: Immm (#71)

基础信息

化学式
Pm6Hg5Rh
Alex-ID
agm006114850
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
318.72
ų
晶胞参数 a
5.3179
Å
晶胞参数 b
7.5571
Å
晶胞参数 c
9.1785
Å
α 角
65.69
°
β 角
73.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6Hg5Rh
Rh
1.00 · 8.3%
Hg
5.00 · 41.7%
Pm
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0091
eV/atom
形成能
-0.4901
eV/atom
校正后总能量
-43.5409
eV
原始总能量
-43.5409
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
10.1382
总磁矩
-0.0001
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Pm4HgRh Pm11Hg9Rh4 PmHg

计算时间

2023-09-04 15:51:51.773779

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: agm006114850).

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 agm006114850
data_agm006114850
_cell_length_a     5.31792
_cell_length_b     7.55713
_cell_length_c     9.17850
_cell_angle_alpha  65.68723
_cell_angle_beta   73.16186
_cell_angle_gamma  89.99929
_cell_volume       318.72040
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.68373 0.18312 0.63380 1.00000
  Hg2 Hg 0.33264 0.33304 0.33397 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66736 0.66696 0.66603 1.00000
  Hg5 Hg 0.31627 0.81688 0.36620 1.00000
  Pm1 Pm 0.84311 0.60819 0.31276 1.00000
  Pm2 Pm 0.84309 0.07906 0.31280 1.00000
  Pm3 Pm 0.50001 0.77031 0.99998 1.00000
  Pm4 Pm 0.49999 0.22969 0.00002 1.00000
  Pm5 Pm 0.15691 0.92094 0.68720 1.00000
  Pm6 Pm 0.15689 0.39181 0.68724 1.00000
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