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Pm2Y6HoEr3

Alexandria ALEX

Alex-ID: agm017448298 · 空间群: P-31m (#162)

基础信息

化学式
Pm2Y6HoEr3
Alex-ID
agm017448298
元素数
4
位点数
12
空间群
P-31m (#162)
晶系
trigonal
体积
383.53
ų
晶胞参数 a
6.1988
Å
晶胞参数 b
6.1988
Å
晶胞参数 c
11.5253
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Y6HoEr3
Pm
2.00 · 16.7%
Y
6.00 · 50.0%
Ho
1.00 · 8.3%
Er
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0119
eV/atom
形成能
0.0042
eV/atom
校正后总能量
-66.4960
eV
原始总能量
-66.4960
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0191
eV
费米能级态密度
16.5639
总磁矩
-0.0010
μB

其他信息

原型 ID

AB2C3D6_215_spg12

分解产物

PmHo8 Y5Er PmY2 HoEr5

计算时间

2025-01-17 06:28:09

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: agm017448298).

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 agm017448298
data_agm017448298
_cell_length_a     6.19881
_cell_length_b     6.19881
_cell_length_c     11.52531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       383.53009
_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 0.33333 0.66667 0.00000 1.00000
  Pm2 Pm 0.66667 0.33333 0.00000 1.00000
  Y1 Y 0.00000 0.66752 0.25223 1.00000
  Y2 Y 0.66752 0.66752 0.74777 1.00000
  Y3 Y 0.00000 0.33248 0.74777 1.00000
  Y4 Y 0.66752 0.00000 0.25223 1.00000
  Y5 Y 0.33248 0.33248 0.25223 1.00000
  Y6 Y 0.33248 0.00000 0.74777 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66667 0.33333 0.50000 1.00000
  Er2 Er 0.33333 0.66667 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
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