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Pm4Y7Ho

Alexandria ALEX

Alex-ID: agm003665544 · 空间群: C2/m (#12)

基础信息

化学式
Pm4Y7Ho
Alex-ID
agm003665544
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
410.45
ų
晶胞参数 a
5.9073
Å
晶胞参数 b
11.9402
Å
晶胞参数 c
6.6928
Å
α 角
83.76
°
β 角
63.81
°
γ 角
75.68
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Y7Ho
Pm
4.00 · 33.3%
Y
7.00 · 58.3%
Ho
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2966
eV/atom
形成能
0.2876
eV/atom
校正后总能量
-65.3711
eV
原始总能量
-65.3711
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0209
eV
费米能级态密度
21.8487
总磁矩
0.0054
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

Pm2Ho7 Pm3Ho5 PmY2

计算时间

2022-04-20 18:14:18.847139

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: agm003665544).

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 agm003665544
data_agm003665544
_cell_length_a     5.90733
_cell_length_b     11.94023
_cell_length_c     6.69283
_cell_angle_alpha  83.75617
_cell_angle_beta   63.81202
_cell_angle_gamma  75.67801
_cell_volume       410.45439
_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 0.64189 0.22413 0.49209 1.00000
  Pm2 Pm 0.35811 0.77587 0.50791 1.00000
  Pm3 Pm 0.70616 0.70572 0.88196 1.00000
  Pm4 Pm 0.29384 0.29428 0.11804 1.00000
  Y1 Y 0.79242 0.91757 0.49759 1.00000
  Y2 Y 0.20758 0.08243 0.50241 1.00000
  Y3 Y 0.03420 0.63829 0.29331 1.00000
  Y4 Y 0.96580 0.36171 0.70669 1.00000
  Y5 Y 0.35394 0.51367 0.77846 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.64606 0.48633 0.22154 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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