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Pr2NdHoHg4

Alexandria ALEX

Alex-ID: agm034771595 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pr2NdHoHg4
Alex-ID
agm034771595
元素数
4
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
445.55
ų
晶胞参数 a
7.6658
Å
晶胞参数 b
7.6658
Å
晶胞参数 c
7.5819
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2NdHoHg4
Pr
4.00 · 25.0%
Nd
2.00 · 12.5%
Ho
2.00 · 12.5%
Hg
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-0.4400
eV/atom
校正后总能量
-47.7647
eV
原始总能量
-47.7647
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
16.3428
总磁矩
2.7489
μB

其他信息

原型 ID

ABC2D4_471_spg47

分解产物

PrNd(HoHg2)2 Pr3NdHg4

计算时间

2025-01-03 08:52:43

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: agm034771595).

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 agm034771595
data_agm034771595
_cell_length_a     7.66582
_cell_length_b     7.66582
_cell_length_c     7.58186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.54656
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.26264 0.26264 0.74813 1.00000
  Hg2 Hg 0.26264 0.26264 0.25187 1.00000
  Hg3 Hg 0.73736 0.73736 0.74813 1.00000
  Hg4 Hg 0.73736 0.73736 0.25187 1.00000
  Hg5 Hg 0.26264 0.73736 0.74813 1.00000
  Hg6 Hg 0.73736 0.26264 0.74813 1.00000
  Hg7 Hg 0.26264 0.73736 0.25187 1.00000
  Hg8 Hg 0.73736 0.26264 0.25187 1.00000
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