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Pm4YHo7

Alexandria ALEX

Alex-ID: agm003665541 · 空间群: C2/m (#12)

基础信息

化学式
Pm4YHo7
Alex-ID
agm003665541
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
402.15
ų
晶胞参数 a
5.9036
Å
晶胞参数 b
11.6281
Å
晶胞参数 c
6.7377
Å
α 角
83.65
°
β 角
64.02
°
γ 角
75.29
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4YHo7
Pm
4.00 · 33.3%
Y
1.00 · 8.3%
Ho
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2797
eV/atom
形成能
0.2739
eV/atom
校正后总能量
-54.2286
eV
原始总能量
-54.2286
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
20.1924
总磁矩
0.3395
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 19:26:55.571560

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: agm003665541).

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 agm003665541
data_agm003665541
_cell_length_a     5.90356
_cell_length_b     11.62812
_cell_length_c     6.73766
_cell_angle_alpha  83.64948
_cell_angle_beta   64.01717
_cell_angle_gamma  75.29464
_cell_volume       402.15351
_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 0.63904 0.22268 0.49923 1.00000
  Pm2 Pm 0.36096 0.77732 0.50077 1.00000
  Pm3 Pm 0.77123 0.67036 0.78718 1.00000
  Pm4 Pm 0.22877 0.32964 0.21282 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.78725 0.92332 0.50218 1.00000
  Ho2 Ho 0.21275 0.07668 0.49782 1.00000
  Ho3 Ho 0.06641 0.68462 0.18255 1.00000
  Ho4 Ho 0.93359 0.31538 0.81745 1.00000
  Ho5 Ho 0.36791 0.49626 0.76792 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.63209 0.50374 0.23208 1.00000
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