Pm11Nd4Y9

Alexandria ALEX

Alex-ID: agm005723065 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pm11Nd4Y9

Alex-ID

agm005723065

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

815.99

Å³

晶胞参数 a

3.7334

晶胞参数 b

15.3918

晶胞参数 c

15.3918

α 角

112.69

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

Pm11Nd4Y9

11.00 · 45.8%

4.00 · 16.7%

9.00 · 37.5%

能量与稳定性

凸包上方能量

0.0611

eV/atom

形成能

0.0533

eV/atom

校正后总能量

-128.2348

原始总能量

-128.2348

电子结构

间接带隙

0.0000

直接带隙

0.0018

费米能级态密度

31.5606

总磁矩

0.0008

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

Pm3NdY4 Pm5Y Pm2Nd

计算时间

2023-07-11 14:27:11.300776

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: agm005723065).

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 agm005723065
data_agm005723065
_cell_length_a     3.73338
_cell_length_b     15.39184
_cell_length_c     15.39185
_cell_angle_alpha  112.69475
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       815.98859
_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 0.00000 0.59125 0.95357 1.00000
  Pm2 Pm 0.00000 0.40875 0.04643 1.00000
  Pm3 Pm 0.00000 0.95357 0.59125 1.00000
  Pm4 Pm 0.00000 0.04643 0.40875 1.00000
  Pm5 Pm 0.00000 0.63410 0.36590 1.00000
  Pm6 Pm 0.00000 0.36590 0.63410 1.00000
  Pm7 Pm 0.00000 0.84160 0.15840 1.00000
  Pm8 Pm 0.00000 0.15840 0.84160 1.00000
  Pm9 Pm 0.00000 0.00000 0.00000 1.00000
  Pm10 Pm 0.00000 0.70894 0.70894 1.00000
  Pm11 Pm 0.00000 0.29106 0.29106 1.00000
  Nd1 Nd 0.50000 0.55369 0.75518 1.00000
  Nd2 Nd 0.50000 0.44631 0.24482 1.00000
  Nd3 Nd 0.50000 0.75518 0.55369 1.00000
  Nd4 Nd 0.50000 0.24482 0.44631 1.00000
  Y1 Y 0.50000 0.63496 0.16230 1.00000
  Y2 Y 0.50000 0.36504 0.83770 1.00000
  Y3 Y 0.50000 0.16230 0.63496 1.00000
  Y4 Y 0.50000 0.83770 0.36504 1.00000
  Y5 Y 0.50000 0.78768 0.93386 1.00000
  Y6 Y 0.50000 0.21232 0.06614 1.00000
  Y7 Y 0.50000 0.93386 0.78768 1.00000
  Y8 Y 0.50000 0.06614 0.21232 1.00000
  Y9 Y 0.50000 0.50000 0.50000 1.00000

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