Pm12NdY2

Alexandria ALEX

Alex-ID: agm005772410 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式

Pm12NdY2

Alex-ID

agm005772410

元素数

位点数

空间群

P4/nbm (#125)

晶系

tetragonal

体积

1,090.73

Å³

晶胞参数 a

6.5374

晶胞参数 b

6.5374

晶胞参数 c

25.5212

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

Pm12NdY2

24.00 · 80.0%

2.00 · 6.7%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.3033

eV/atom

形成能

0.3001

eV/atom

校正后总能量

-140.4080

原始总能量

-140.4080

电子结构

间接带隙

0.0000

直接带隙

0.0108

费米能级态密度

35.9946

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_70_spg125

分解产物

Pm5Y Pm2Nd

计算时间

2023-07-18 09:43:27.794190

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: agm005772410).

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 agm005772410
data_agm005772410
_cell_length_a     6.53744
_cell_length_b     6.53744
_cell_length_c     25.52119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1090.72666
_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 0.50000 0.78348 1.00000
  Pm2 Pm 0.00000 0.00000 0.78348 1.00000
  Pm3 Pm 0.68284 0.81716 0.88388 1.00000
  Pm4 Pm 0.18284 0.68284 0.88388 1.00000
  Pm5 Pm 0.00000 0.00000 0.33849 1.00000
  Pm6 Pm 0.31716 0.81716 0.11612 1.00000
  Pm7 Pm 0.83219 0.33219 0.56194 1.00000
  Pm8 Pm 0.50000 0.50000 0.33849 1.00000
  Pm9 Pm 0.31716 0.18284 0.88388 1.00000
  Pm10 Pm 0.81716 0.68284 0.11612 1.00000
  Pm11 Pm 0.33219 0.16781 0.56194 1.00000
  Pm12 Pm 0.66781 0.16781 0.43806 1.00000
  Pm13 Pm 0.00000 0.00000 0.66151 1.00000
  Pm14 Pm 0.16781 0.33219 0.43806 1.00000
  Pm15 Pm 0.18284 0.31716 0.11612 1.00000
  Pm16 Pm 0.83219 0.66781 0.43806 1.00000
  Pm17 Pm 0.66781 0.83219 0.56194 1.00000
  Pm18 Pm 0.00000 0.00000 0.21652 1.00000
  Pm19 Pm 0.16781 0.66781 0.56194 1.00000
  Pm20 Pm 0.50000 0.50000 0.66151 1.00000
  Pm21 Pm 0.81716 0.31716 0.88388 1.00000
  Pm22 Pm 0.50000 0.50000 0.21652 1.00000
  Pm23 Pm 0.33219 0.83219 0.43806 1.00000
  Pm24 Pm 0.68284 0.18284 0.11612 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.27428 1.00000
  Y2 Y 0.00000 0.50000 0.27428 1.00000
  Y3 Y 0.00000 0.50000 0.72572 1.00000
  Y4 Y 0.50000 0.00000 0.72572 1.00000

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