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Pr4CdGaHg2

Alexandria ALEX

Alex-ID: agm004794591 · 空间群: R-3m (#166)

基础信息

化学式
Pr4CdGaHg2
Alex-ID
agm004794591
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
226.73
ų
晶胞参数 a
5.4332
Å
晶胞参数 b
5.4332
Å
晶胞参数 c
9.4075
Å
α 角
73.22
°
β 角
73.22
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4CdGaHg2
Pr
4.00 · 50.0%
Cd
1.00 · 12.5%
Ga
1.00 · 12.5%
Hg
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0252
eV/atom
形成能
-0.4223
eV/atom
校正后总能量
-27.1886
eV
原始总能量
-27.1886
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
9.8875
总磁矩
1.5228
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

Pr6Cd5Hg PrGa PrHg

计算时间

2022-07-14 08:52:32.160340

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: agm004794591).

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 agm004794591
data_agm004794591
_cell_length_a     5.43316
_cell_length_b     5.43316
_cell_length_c     9.40753
_cell_angle_alpha  73.21587
_cell_angle_beta   73.21587
_cell_angle_gamma  60.00000
_cell_volume       226.73496
_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 0.38002 0.38002 0.85993 1.00000
  Pr2 Pr 0.87040 0.87040 0.38880 1.00000
  Pr3 Pr 0.12960 0.12960 0.61120 1.00000
  Pr4 Pr 0.61998 0.61998 0.14007 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.74447 0.74447 0.76659 1.00000
  Hg2 Hg 0.25553 0.25553 0.23341 1.00000
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