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Pm5NdIn6

Alexandria ALEX

Alex-ID: agm006115897 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Pm5NdIn6
Alex-ID
agm006115897
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
343.45
ų
晶胞参数 a
5.4532
Å
晶胞参数 b
7.7001
Å
晶胞参数 c
8.6218
Å
α 角
90.00
°
β 角
71.56
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
Pm5NdIn6
Pm
5.00 · 41.7%
Nd
1.00 · 8.3%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4818
eV/atom
校正后总能量
-50.9252
eV
原始总能量
-50.9252
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
5.9175
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Pm5NdIn6

计算时间

2023-09-17 01:05:16.195775

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: agm006115897).

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 agm006115897
data_agm006115897
_cell_length_a     5.45319
_cell_length_b     7.70010
_cell_length_c     8.62181
_cell_angle_alpha  89.99639
_cell_angle_beta   71.56405
_cell_angle_gamma  89.98856
_cell_volume       343.45078
_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 0.66608 0.50000 0.66784 1.00000
  Pm2 Pm 0.33318 0.00000 0.33365 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66682 1.00000 0.66635 1.00000
  Pm5 Pm 0.33392 0.50000 0.33216 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.83277 0.74888 0.33450 1.00000
  In2 In 0.83274 0.25112 0.33450 1.00000
  In3 In 0.50002 0.25067 0.00000 1.00000
  In4 In 0.49998 0.74933 1.00000 1.00000
  In5 In 0.16726 0.74888 0.66550 1.00000
  In6 In 0.16723 0.25112 0.66550 1.00000
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