Pm(NdHo6)2

Alexandria ALEX

Alex-ID: agm005802257 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式

Pm(NdHo6)2

Alex-ID

agm005802257

元素数

位点数

空间群

P4/nbm (#125)

晶系

tetragonal

体积

1,024.48

Å³

晶胞参数 a

6.4405

晶胞参数 b

6.4405

晶胞参数 c

24.6984

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pm(NdHo6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.3689

eV/atom

形成能

0.3646

eV/atom

校正后总能量

-127.5359

原始总能量

-127.5359

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

53.5811

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_68_spg125

分解产物

Nd2Ho7 PmNdHo4 PmHo8

计算时间

2023-07-23 07:07:59.041257

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: agm005802257).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005802257
data_agm005802257
_cell_length_a     6.44046
_cell_length_b     6.44046
_cell_length_c     24.69841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1024.47766
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.26026 1.00000
  Nd2 Nd 0.00000 0.50000 0.26026 1.00000
  Nd3 Nd 0.00000 0.50000 0.73974 1.00000
  Nd4 Nd 0.50000 0.00000 0.73974 1.00000
  Ho1 Ho 0.50000 0.50000 0.78732 1.00000
  Ho2 Ho 0.00000 0.00000 0.78732 1.00000
  Ho3 Ho 0.75059 0.74941 0.88666 1.00000
  Ho4 Ho 0.25059 0.75059 0.88666 1.00000
  Ho5 Ho 0.00000 0.00000 0.33809 1.00000
  Ho6 Ho 0.24941 0.74941 0.11334 1.00000
  Ho7 Ho 0.83124 0.33124 0.56075 1.00000
  Ho8 Ho 0.50000 0.50000 0.33809 1.00000
  Ho9 Ho 0.24941 0.25059 0.88666 1.00000
  Ho10 Ho 0.74941 0.75059 0.11334 1.00000
  Ho11 Ho 0.33124 0.16876 0.56075 1.00000
  Ho12 Ho 0.66876 0.16876 0.43925 1.00000
  Ho13 Ho 0.00000 0.00000 0.66191 1.00000
  Ho14 Ho 0.16876 0.33124 0.43925 1.00000
  Ho15 Ho 0.25059 0.24941 0.11334 1.00000
  Ho16 Ho 0.83124 0.66876 0.43925 1.00000
  Ho17 Ho 0.66876 0.83124 0.56075 1.00000
  Ho18 Ho 0.00000 0.00000 0.21268 1.00000
  Ho19 Ho 0.16876 0.66876 0.56075 1.00000
  Ho20 Ho 0.50000 0.50000 0.66191 1.00000
  Ho21 Ho 0.74941 0.24941 0.88666 1.00000
  Ho22 Ho 0.50000 0.50000 0.21268 1.00000
  Ho23 Ho 0.33124 0.83124 0.43925 1.00000
  Ho24 Ho 0.75059 0.25059 0.11334 1.00000

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