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Nd2Pa4Rh9

Alexandria ALEX

Alex-ID: agm005646944 · 空间群: P-3m1 (#164)

基础信息

化学式
Nd2Pa4Rh9
Alex-ID
agm005646944
元素数
3
位点数
15
空间群
P-3m1 (#164)
晶系
trigonal
体积
314.90
ų
晶胞参数 a
4.5926
Å
晶胞参数 b
4.5926
Å
晶胞参数 c
17.2401
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
Nd2Pa4Rh9
Nd
2.00 · 13.3%
Pa
4.00 · 26.7%
Rh
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.1627
eV/atom
形成能
-0.6828
eV/atom
校正后总能量
-123.9451
eV
原始总能量
-123.9451
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
17.0247
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C9_65_spg164

分解产物

PaRh2 NdPaRh2 PaRh3

计算时间

2023-06-15 12:37:38.433138

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: agm005646944).

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 agm005646944
data_agm005646944
_cell_length_a     4.59256
_cell_length_b     4.59256
_cell_length_c     17.24006
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99999
_cell_angle_gamma  120.00000
_cell_volume       314.90414
_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 0.33333 0.66667 0.75114 1.00000
  Nd2 Nd 0.66667 0.33333 0.24886 1.00000
  Pa1 Pa 0.33333 0.66667 0.40955 1.00000
  Pa2 Pa 0.66667 0.33333 0.59045 1.00000
  Pa3 Pa 0.66667 0.33333 0.90095 1.00000
  Pa4 Pa 0.33333 0.66667 0.09905 1.00000
  Rh1 Rh 1.00000 1.00000 0.33603 1.00000
  Rh2 Rh 0.00000 0.00000 0.66397 1.00000
  Rh3 Rh 1.00000 1.00000 0.84189 1.00000
  Rh4 Rh 0.00000 0.00000 0.15811 1.00000
  Rh5 Rh 0.33333 0.66667 0.57951 1.00000
  Rh6 Rh 0.66667 0.33333 0.42049 1.00000
  Rh7 Rh 0.66667 0.33333 0.06786 1.00000
  Rh8 Rh 0.33333 0.66667 0.93214 1.00000
  Rh9 Rh 0.00000 0.00000 0.50000 1.00000
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