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Pm8PrHo5

Alexandria ALEX

Alex-ID: agm006113353 · 空间群: I-4 (#82)

基础信息

化学式
Pm8PrHo5
Alex-ID
agm006113353
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
480.03
ų
晶胞参数 a
8.5547
Å
晶胞参数 b
8.5546
Å
晶胞参数 c
8.5547
Å
α 角
111.60
°
β 角
105.29
°
γ 角
111.60
°

组成

元素组成(原子分数)
组成信息
化学式
Pm8PrHo5
Pm
8.00 · 57.1%
Pr
1.00 · 7.1%
Ho
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.2420
eV/atom
形成能
0.2384
eV/atom
校正后总能量
-62.3439
eV
原始总能量
-62.3439
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
20.9433
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_5_spg82

分解产物

Pm3Ho5 Pm Pm2Pr

计算时间

2023-08-11 06:06:34.914356

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: agm006113353).

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 agm006113353
data_agm006113353
_cell_length_a     8.55471
_cell_length_b     8.55461
_cell_length_c     8.55471
_cell_angle_alpha  111.59998
_cell_angle_beta   105.29356
_cell_angle_gamma  111.59974
_cell_volume       480.02897
_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 0.16417 0.73458 0.07527 1.00000
  Pm2 Pm 0.92473 0.08891 0.65931 1.00000
  Pm3 Pm 0.72372 0.25551 0.32835 1.00000
  Pm4 Pm 0.67165 0.39538 0.92716 1.00000
  Pm5 Pm 0.53179 0.60462 0.27628 1.00000
  Pm6 Pm 0.57040 0.91109 0.83582 1.00000
  Pm7 Pm 0.34069 0.26542 0.42960 1.00000
  Pm8 Pm 0.07284 0.74449 0.46821 1.00000
  Pr1 Pr 0.25000 0.50000 0.75000 1.00000
  Ho1 Ho 0.03814 0.31529 0.13255 1.00000
  Ho2 Ho 0.86746 0.90560 0.18275 1.00000
  Ho3 Ho 0.81725 0.68471 0.72285 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.27715 0.09440 0.96186 1.00000
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