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PrErHg4

Alexandria ALEX

Alex-ID: agm005778380 · 空间群: C2/m (#12)

基础信息

化学式
PrErHg4
Alex-ID
agm005778380
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
155.86
ų
晶胞参数 a
3.8989
Å
晶胞参数 b
5.6391
Å
晶胞参数 c
8.1576
Å
α 角
101.03
°
β 角
76.17
°
γ 角
69.78
°

组成

元素组成(原子分数)
组成信息
化学式
PrErHg4
Pr
1.00 · 16.7%
Er
1.00 · 16.7%
Hg
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0815
eV/atom
形成能
-0.3069
eV/atom
校正后总能量
-12.6321
eV
原始总能量
-12.6321
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0845
eV
费米能级态密度
4.0556
总磁矩
-0.0009
μB

其他信息

原型 ID

ABC4_1110_spg12

分解产物

Er3Hg4 PrHg2 PrHg3

计算时间

2023-07-31 03:18:12.717702

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: agm005778380).

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 agm005778380
data_agm005778380
_cell_length_a     3.89890
_cell_length_b     5.63913
_cell_length_c     8.15765
_cell_angle_alpha  101.03100
_cell_angle_beta   76.17414
_cell_angle_gamma  69.77547
_cell_volume       155.86122
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82281 0.50900 0.84539 1.00000
  Hg2 Hg 0.34798 0.98560 0.31844 1.00000
  Hg3 Hg 0.17719 0.49100 0.15461 1.00000
  Hg4 Hg 0.65202 0.01440 0.68156 1.00000
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