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Nd7In6Ge3Pd5

Alexandria ALEX

Alex-ID: agm017361952 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Nd7In6Ge3Pd5
Alex-ID
agm017361952
元素数
4
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
501.71
ų
晶胞参数 a
11.7512
Å
晶胞参数 b
11.7512
Å
晶胞参数 c
4.1952
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd7In6Ge3Pd5
Nd
7.00 · 33.3%
In
6.00 · 28.6%
Ge
3.00 · 14.3%
Pd
5.00 · 23.8%

能量与稳定性

凸包上方能量
0.0050
eV/atom
形成能
-0.7708
eV/atom
校正后总能量
-106.0267
eV
原始总能量
-106.0267
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
10.3762
总磁矩
0.0001
μB

其他信息

原型 ID

A3B5C6D7_1_spg174

分解产物

NdInPd NdIn3 Nd5In3Ge4Pd3 Nd3In5

计算时间

2025-02-04 14:35:34

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: agm017361952).

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 agm017361952
data_agm017361952
_cell_length_a     11.75123
_cell_length_b     11.75123
_cell_length_c     4.19524
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       501.71147
_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
  Nd1 Nd 0.66667 0.33333 0.00000 1.00000
  Nd2 Nd 0.04572 0.41671 0.00000 1.00000
  Nd3 Nd 0.37099 0.95428 0.00000 1.00000
  Nd4 Nd 0.58329 0.62901 0.00000 1.00000
  Nd5 Nd 0.28642 0.25475 0.00000 1.00000
  Nd6 Nd 0.96833 0.71358 0.00000 1.00000
  Nd7 Nd 0.74525 0.03167 0.00000 1.00000
  In1 In 0.18136 0.68841 0.50000 1.00000
  In2 In 0.50706 0.81864 0.50000 1.00000
  In3 In 0.31159 0.49294 0.50000 1.00000
  In4 In 0.14970 0.97308 0.50000 1.00000
  In5 In 0.82338 0.85030 0.50000 1.00000
  In6 In 0.02692 0.17662 0.50000 1.00000
  Ge1 Ge 0.82786 0.25362 0.50000 1.00000
  Ge2 Ge 0.42576 0.17214 0.50000 1.00000
  Ge3 Ge 0.74638 0.57424 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50032 0.41506 0.50000 1.00000
  Pd4 Pd 0.91474 0.49968 0.50000 1.00000
  Pd5 Pd 0.58494 0.08526 0.50000 1.00000
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