Pm6Pr7Y16

Alexandria ALEX

Alex-ID: agm005716619 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Pm6Pr7Y16

Alex-ID

agm005716619

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

1,046.51

Å³

晶胞参数 a

11.3960

晶胞参数 b

11.3960

晶胞参数 c

11.3960

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Pm6Pr7Y16

6.00 · 20.7%

7.00 · 24.1%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.2490

eV/atom

形成能

0.2397

eV/atom

校正后总能量

-158.4478

原始总能量

-158.4478

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

45.8584

总磁矩

0.0000

μB

其他信息

原型 ID

A6B7C16_3_spg225

分解产物

Pm(PrY3)2 Pm3PrY4 PmPr3Y4

计算时间

2023-07-02 14:02:23.284217

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: agm005716619).

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 agm005716619
data_agm005716619
_cell_length_a     11.39602
_cell_length_b     11.39601
_cell_length_c     11.39602
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1046.51175
_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 0.24490 0.75510 0.24490 1.00000
  Pm2 Pm 0.75510 0.24490 0.75510 1.00000
  Pm3 Pm 0.75510 0.24490 0.24490 1.00000
  Pm4 Pm 0.24490 0.75510 0.75510 1.00000
  Pm5 Pm 0.75510 0.75510 0.24490 1.00000
  Pm6 Pm 0.24490 0.24490 0.75510 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.50000 0.50000 1.00000
  Pr5 Pr 0.50000 0.00000 0.00000 1.00000
  Pr6 Pr 0.00000 0.00000 0.50000 1.00000
  Pr7 Pr 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.86729 0.86729 0.39814 1.00000
  Y2 Y 0.86729 0.86729 0.86729 1.00000
  Y3 Y 0.86729 0.39814 0.86729 1.00000
  Y4 Y 0.39814 0.86729 0.86729 1.00000
  Y5 Y 0.13271 0.13271 0.13271 1.00000
  Y6 Y 0.13271 0.13271 0.60186 1.00000
  Y7 Y 0.13271 0.60186 0.13271 1.00000
  Y8 Y 0.60186 0.13271 0.13271 1.00000
  Y9 Y 0.64503 0.64503 0.06491 1.00000
  Y10 Y 0.64503 0.64503 0.64503 1.00000
  Y11 Y 0.64503 0.06491 0.64503 1.00000
  Y12 Y 0.06491 0.64503 0.64503 1.00000
  Y13 Y 0.35497 0.35497 0.35497 1.00000
  Y14 Y 0.35497 0.35497 0.93509 1.00000
  Y15 Y 0.35497 0.93509 0.35497 1.00000
  Y16 Y 0.93509 0.35497 0.35497 1.00000

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