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NdPa6

Alexandria ALEX

Alex-ID: agm005406567 · 空间群: Im-3m (#229)

基础信息

化学式
NdPa6
Alex-ID
agm005406567
元素数
2
位点数
7
空间群
Im-3m (#229)
晶系
cubic
体积
225.62
ų
晶胞参数 a
6.6426
Å
晶胞参数 b
6.6426
Å
晶胞参数 c
6.6426
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
NdPa6
Nd
1.00 · 14.3%
Pa
6.00 · 85.7%

能量与稳定性

凸包上方能量
1.3262
eV/atom
形成能
1.3262
eV/atom
校正后总能量
-52.4812
eV
原始总能量
-52.4812
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
23.2141
总磁矩
6.7249
μB

其他信息

原型 ID

AB6_105_spg229

分解产物

Pa Nd

计算时间

2022-12-15 19:47:07.121523

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: agm005406567).

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 agm005406567
data_agm005406567
_cell_length_a     6.64255
_cell_length_b     6.64255
_cell_length_c     6.64255
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       225.62293
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.25000 0.75000 0.50000 1.00000
  Pa2 Pa 0.50000 0.75000 0.25000 1.00000
  Pa3 Pa 0.25000 0.50000 0.75000 1.00000
  Pa4 Pa 0.75000 0.25000 0.50000 1.00000
  Pa5 Pa 0.50000 0.25000 0.75000 1.00000
  Pa6 Pa 0.75000 0.50000 0.25000 1.00000
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