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Pm6Dy8P

Alexandria ALEX

Alex-ID: agm072143567 · 空间群: R-3 (#148)

基础信息

化学式
Pm6Dy8P
Alex-ID
agm072143567
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
485.98
ų
晶胞参数 a
8.1830
Å
晶胞参数 b
8.1830
Å
晶胞参数 c
8.1830
Å
α 角
72.67
°
β 角
72.67
°
γ 角
72.67
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6Dy8P
Pm
6.00 · 40.0%
Dy
8.00 · 53.3%
P
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0850
eV/atom
形成能
-0.1352
eV/atom
校正后总能量
-72.7711
eV
原始总能量
-72.7711
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
19.9138
总磁矩
-0.0001
μB

其他信息

原型 ID

AB6C8_179_spg148

分解产物

Dy6P5 Pm3Dy5 Pm

计算时间

2024-10-07 03:30:34.420022

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: agm072143567).

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 agm072143567
data_agm072143567
_cell_length_a     8.18302
_cell_length_b     8.18302
_cell_length_c     8.18302
_cell_angle_alpha  72.66618
_cell_angle_beta   72.66618
_cell_angle_gamma  72.66618
_cell_volume       485.97738
_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 0.81976 0.53298 0.39739 1.00000
  Pm2 Pm 0.53298 0.39739 0.81976 1.00000
  Pm3 Pm 0.39739 0.81976 0.53298 1.00000
  Pm4 Pm 0.18024 0.46702 0.60261 1.00000
  Pm5 Pm 0.46702 0.60261 0.18024 1.00000
  Pm6 Pm 0.60261 0.18024 0.46702 1.00000
  Dy1 Dy 0.74748 0.74748 0.74748 1.00000
  Dy2 Dy 0.25252 0.25252 0.25252 1.00000
  Dy3 Dy 0.11322 0.66609 0.95948 1.00000
  Dy4 Dy 0.66609 0.95948 0.11322 1.00000
  Dy5 Dy 0.95948 0.11322 0.66609 1.00000
  Dy6 Dy 0.88678 0.33391 0.04052 1.00000
  Dy7 Dy 0.33391 0.04052 0.88678 1.00000
  Dy8 Dy 0.04052 0.88678 0.33391 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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