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Pr3(ErHg2)2

Alexandria ALEX

Alex-ID: agm003336626 · 空间群: Cmce (#64)

基础信息

化学式
Pr3(ErHg2)2
Alex-ID
agm003336626
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
538.36
ų
晶胞参数 a
6.8914
Å
晶胞参数 b
7.9679
Å
晶胞参数 c
10.3923
Å
α 角
90.00
°
β 角
109.36
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3(ErHg2)2
Pr
6.00 · 33.3%
Er
4.00 · 22.2%
Hg
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1815
eV/atom
形成能
-0.2277
eV/atom
校正后总能量
-53.9405
eV
原始总能量
-53.9405
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
16.3938
总磁矩
0.0011
μB

其他信息

原型 ID

A2B3C4_75_spg64

分解产物

Er2Hg PrHg

计算时间

2022-01-30 02:00:16.461360

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: agm003336626).

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 agm003336626
data_agm003336626
_cell_length_a     6.89140
_cell_length_b     7.96792
_cell_length_c     10.39230
_cell_angle_alpha  90.00000
_cell_angle_beta   109.36366
_cell_angle_gamma  90.00000
_cell_volume       538.36301
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50981 0.75000 0.51962 1.00000
  Pr4 Pr 0.99019 0.25000 0.48038 1.00000
  Pr5 Pr 0.49019 0.25000 0.48038 1.00000
  Pr6 Pr 0.00981 0.75000 0.51962 1.00000
  Er1 Er 0.09230 0.58453 0.18459 1.00000
  Er2 Er 0.90770 0.41547 0.81541 1.00000
  Er3 Er 0.40770 0.08453 0.81541 1.00000
  Er4 Er 0.59230 0.91547 0.18459 1.00000
  Hg1 Hg 0.67382 0.75000 0.84763 1.00000
  Hg2 Hg 0.82618 0.25000 0.15237 1.00000
  Hg3 Hg 0.32618 0.25000 0.15237 1.00000
  Hg4 Hg 0.17382 0.75000 0.84763 1.00000
  Hg5 Hg 0.15651 0.95762 0.31302 1.00000
  Hg6 Hg 0.84349 0.04238 0.68698 1.00000
  Hg7 Hg 0.34349 0.45762 0.68698 1.00000
  Hg8 Hg 0.65651 0.54238 0.31302 1.00000
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