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Pr2Nd2Y7

Alexandria ALEX

Alex-ID: agm005569321 · 空间群: Immm (#71)

基础信息

化学式
Pr2Nd2Y7
Alex-ID
agm005569321
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
375.91
ų
晶胞参数 a
3.6560
Å
晶胞参数 b
10.6755
Å
晶胞参数 c
10.7028
Å
α 角
66.87
°
β 角
99.88
°
γ 角
99.91
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Nd2Y7
Pr
2.00 · 18.2%
Nd
2.00 · 18.2%
Y
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1303
eV/atom
形成能
0.1205
eV/atom
校正后总能量
-63.0281
eV
原始总能量
-63.0281
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
15.4623
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_263_spg44

分解产物

Pr(NdY3)2 Pr2NdY6 Pr3Nd3Y2

计算时间

2023-06-05 06:12:08.058941

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: agm005569321).

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 agm005569321
data_agm005569321
_cell_length_a     3.65599
_cell_length_b     10.67546
_cell_length_c     10.70277
_cell_angle_alpha  66.86654
_cell_angle_beta   99.87768
_cell_angle_gamma  99.90836
_cell_volume       375.90592
_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
  Pr1 Pr 0.50025 0.73466 0.26591 1.00000
  Pr2 Pr 0.49975 0.26534 0.73409 1.00000
  Nd1 Nd 0.30117 0.80177 0.80061 1.00000
  Nd2 Nd 0.69883 0.19823 0.19939 1.00000
  Y1 Y 0.16761 0.91398 0.42148 1.00000
  Y2 Y 0.83277 0.58039 0.08487 1.00000
  Y3 Y 0.83239 0.08602 0.57852 1.00000
  Y4 Y 0.16723 0.41961 0.91513 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.61661 0.61804 0.61910 1.00000
  Y7 Y 0.38339 0.38196 0.38090 1.00000
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