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Pm4Pr3Y4

Alexandria ALEX

Alex-ID: agm005694282 · 空间群: Immm (#71)

基础信息

化学式
Pm4Pr3Y4
Alex-ID
agm005694282
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
387.25
ų
晶胞参数 a
3.6387
Å
晶胞参数 b
9.4663
Å
晶胞参数 c
12.3330
Å
α 角
112.57
°
β 角
98.48
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Pr3Y4
Pm
4.00 · 36.4%
Pr
3.00 · 27.3%
Y
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1389
eV/atom
形成能
0.1317
eV/atom
校正后总能量
-57.7583
eV
原始总能量
-57.7583
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
15.6051
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_146_spg12

分解产物

Pm3PrY4 PmPr3Y4 Pm2Pr

计算时间

2023-06-30 00:32:49.948245

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: agm005694282).

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 agm005694282
data_agm005694282
_cell_length_a     3.63874
_cell_length_b     9.46629
_cell_length_c     12.33297
_cell_angle_alpha  112.56802
_cell_angle_beta   98.48321
_cell_angle_gamma  90.00001
_cell_volume       387.24539
_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 0.64477 0.46746 0.28953 1.00000
  Pm2 Pm 0.35523 0.17793 0.71047 1.00000
  Pm3 Pm 0.35523 0.53254 0.71047 1.00000
  Pm4 Pm 0.64477 0.82207 0.28953 1.00000
  Pr1 Pr 0.89065 0.89065 0.78129 1.00000
  Pr2 Pr 0.10935 0.10935 0.21871 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.74221 0.24221 0.48442 1.00000
  Y2 Y 0.25779 0.75779 0.51558 1.00000
  Y3 Y 0.50000 0.81793 1.00000 1.00000
  Y4 Y 0.50000 0.18207 0.00000 1.00000
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