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Pm5Nd6Ho

Alexandria ALEX

Alex-ID: agm006118835 · 空间群: Immm (#71)

基础信息

化学式
Pm5Nd6Ho
Alex-ID
agm006118835
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
413.95
ų
晶胞参数 a
5.1735
Å
晶胞参数 b
10.3286
Å
晶胞参数 c
9.6565
Å
α 角
122.23
°
β 角
105.54
°
γ 角
90.05
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5Nd6Ho
Nd
6.00 · 50.0%
Ho
1.00 · 8.3%
Pm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
0.0160
eV/atom
校正后总能量
-56.7735
eV
原始总能量
-56.7735
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
18.6351
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Pm3NdHo4 Pm2Nd Nd

计算时间

2023-09-02 07:07:22.020850

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: agm006118835).

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 agm006118835
data_agm006118835
_cell_length_a     5.17350
_cell_length_b     10.32860
_cell_length_c     9.65652
_cell_angle_alpha  122.22823
_cell_angle_beta   105.53841
_cell_angle_gamma  90.04904
_cell_volume       413.95342
_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
  Nd1 Nd 0.83368 0.58481 0.66745 1.00000
  Nd2 Nd 0.83372 0.08266 0.66747 1.00000
  Nd3 Nd 0.49998 0.75157 0.00002 1.00000
  Nd4 Nd 0.50002 0.24843 0.99998 1.00000
  Nd5 Nd 0.16628 0.91734 0.33253 1.00000
  Nd6 Nd 0.16632 0.41519 0.33255 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66593 0.16599 0.33197 1.00000
  Pm2 Pm 0.33313 0.33317 0.66639 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66687 0.66683 0.33361 1.00000
  Pm5 Pm 0.33407 0.83401 0.66803 1.00000
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