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PrCd2(InHg)2

Alexandria ALEX

Alex-ID: agm024052564 · 空间群: R-3m (#166)

基础信息

化学式
PrCd2(InHg)2
Alex-ID
agm024052564
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
184.48
ų
晶胞参数 a
8.9725
Å
晶胞参数 b
8.9725
Å
晶胞参数 c
8.9725
Å
α 角
32.41
°
β 角
32.41
°
γ 角
32.41
°

组成

元素组成(原子分数)
组成信息
化学式
PrCd2(InHg)2
Pr
1.00 · 14.3%
Cd
2.00 · 28.6%
In
2.00 · 28.6%
Hg
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0361
eV/atom
形成能
-0.2132
eV/atom
校正后总能量
-14.3844
eV
原始总能量
-14.3844
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
2.4436
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_16_spg166

分解产物

PrCd11 PrCdHg2 PrIn3 Hg

计算时间

2025-06-08 07:29:16

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: agm024052564).

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 agm024052564
data_agm024052564
_cell_length_a     8.97251
_cell_length_b     8.97251
_cell_length_c     8.97251
_cell_angle_alpha  32.40959
_cell_angle_beta   32.40959
_cell_angle_gamma  32.40959
_cell_volume       184.48289
_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
  Cd1 Cd 0.86411 0.86411 0.86411 1.00000
  Cd2 Cd 0.13589 0.13589 0.13589 1.00000
  In1 In 0.25207 0.25207 0.25207 1.00000
  In2 In 0.74793 0.74793 0.74793 1.00000
  Hg1 Hg 0.39169 0.39169 0.39169 1.00000
  Hg2 Hg 0.60831 0.60831 0.60831 1.00000
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