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Pm2NdY5Ho

Alexandria ALEX

Alex-ID: agm005146471 · 空间群: I4/mcm (#140)

基础信息

化学式
Pm2NdY5Ho
Alex-ID
agm005146471
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
590.38
ų
晶胞参数 a
8.6470
Å
晶胞参数 b
8.6470
Å
晶胞参数 c
9.9866
Å
α 角
115.65
°
β 角
115.65
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2NdY5Ho
Pm
4.00 · 22.2%
Nd
2.00 · 11.1%
Y
10.00 · 55.6%
Ho
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2572
eV/atom
形成能
0.2474
eV/atom
校正后总能量
-97.8820
eV
原始总能量
-97.8820
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
20.6879
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Pm2NdY6 Pm2Ho7 PmNdHo4 Pm3NdHo4

计算时间

2023-01-19 16:53:23.634291

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: agm005146471).

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 agm005146471
data_agm005146471
_cell_length_a     8.64697
_cell_length_b     8.64697
_cell_length_c     9.98657
_cell_angle_alpha  115.65365
_cell_angle_beta   115.65365
_cell_angle_gamma  90.00000
_cell_volume       590.38288
_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 0.11820 0.38180 0.00000 1.00000
  Pm2 Pm 0.61820 0.11820 0.00000 1.00000
  Pm3 Pm 0.38180 0.88180 1.00000 1.00000
  Pm4 Pm 0.88180 0.61820 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.93068 0.43068 0.27631 1.00000
  Y2 Y 0.65437 0.15437 0.72369 1.00000
  Y3 Y 0.06932 0.56932 0.72369 1.00000
  Y4 Y 0.15437 0.06932 0.72369 1.00000
  Y5 Y 0.56932 0.65437 0.72369 1.00000
  Y6 Y 0.84563 0.93068 0.27631 1.00000
  Y7 Y 0.43068 0.34563 0.27631 1.00000
  Y8 Y 0.34563 0.84563 0.27631 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
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