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Pm4Y3Ho4

Alexandria ALEX

Alex-ID: agm005694487 · 空间群: Immm (#71)

基础信息

化学式
Pm4Y3Ho4
Alex-ID
agm005694487
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
362.71
ų
晶胞参数 a
3.5958
Å
晶胞参数 b
5.6061
Å
晶胞参数 c
18.2965
Å
α 角
81.17
°
β 角
84.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Y3Ho4
Pm
4.00 · 36.4%
Y
3.00 · 27.3%
Ho
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0394
eV/atom
形成能
0.0325
eV/atom
校正后总能量
-56.3479
eV
原始总能量
-56.3479
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
17.2862
总磁矩
0.0002
μB

其他信息

原型 ID

A3B4C4_105_spg12

分解产物

Pm5Y Pm3Ho5 PmY2

计算时间

2023-07-02 03:07:33.746182

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: agm005694487).

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 agm005694487
data_agm005694487
_cell_length_a     3.59584
_cell_length_b     5.60611
_cell_length_c     18.29652
_cell_angle_alpha  81.17335
_cell_angle_beta   84.44711
_cell_angle_gamma  89.99800
_cell_volume       362.71414
_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
  Pm1 Pm 0.55498 0.55166 0.89581 1.00000
  Pm2 Pm 0.44501 0.44834 0.10415 1.00000
  Pm3 Pm 0.32122 0.82287 0.35441 1.00000
  Pm4 Pm 0.67874 0.17709 0.64561 1.00000
  Y1 Y 0.14838 0.64552 0.70861 1.00000
  Y2 Y 0.85158 0.35443 0.29143 1.00000
  Y3 Y 0.99999 1.00000 0.99997 1.00000
  Ho1 Ho 0.09506 0.09185 0.81559 1.00000
  Ho2 Ho 0.26460 0.26501 0.46994 1.00000
  Ho3 Ho 0.73537 0.73497 0.53005 1.00000
  Ho4 Ho 0.90492 0.90812 0.18441 1.00000
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