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Nd2Al5Rh3

Alexandria ALEX

Alex-ID: agm005609239 · 空间群: Ibam (#72)

基础信息

化学式
Nd2Al5Rh3
Alex-ID
agm005609239
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
375.56
ų
晶胞参数 a
5.7641
Å
晶胞参数 b
8.6701
Å
晶胞参数 c
8.6701
Å
α 角
71.92
°
β 角
70.58
°
γ 角
70.58
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Al5Rh3
Nd
4.00 · 20.0%
Al
10.00 · 50.0%
Rh
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0346
eV/atom
形成能
-0.8205
eV/atom
校正后总能量
-117.0639
eV
原始总能量
-117.0639
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
11.5138
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_1_spg72

分解产物

NdAlRh Nd2(Al3Rh)3 AlRh

计算时间

2023-06-13 19:30:50.048630

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: agm005609239).

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 agm005609239
data_agm005609239
_cell_length_a     5.76406
_cell_length_b     8.67009
_cell_length_c     8.67009
_cell_angle_alpha  71.92342
_cell_angle_beta   70.58487
_cell_angle_gamma  70.58486
_cell_volume       375.56270
_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 0.14215 0.58192 0.13378 1.00000
  Nd2 Nd 0.64215 0.13378 0.58192 1.00000
  Nd3 Nd 0.85785 0.41808 0.86622 1.00000
  Nd4 Nd 0.35785 0.86622 0.41808 1.00000
  Al1 Al 0.41337 0.25809 0.91517 1.00000
  Al2 Al 0.91337 0.91517 0.25809 1.00000
  Al3 Al 0.58663 0.74191 0.08483 1.00000
  Al4 Al 0.08663 0.08483 0.74191 1.00000
  Al5 Al 0.45579 0.79421 0.79421 1.00000
  Al6 Al 0.54421 0.20579 0.20579 1.00000
  Al7 Al 0.75000 0.50000 0.50000 1.00000
  Al8 Al 0.25000 0.50000 0.50000 1.00000
  Al9 Al 0.04421 0.20579 0.20579 1.00000
  Al10 Al 0.95579 0.79421 0.79421 1.00000
  Rh1 Rh 0.35363 0.55384 0.73890 1.00000
  Rh2 Rh 0.85363 0.73890 0.55384 1.00000
  Rh3 Rh 0.64637 0.44616 0.26110 1.00000
  Rh4 Rh 0.14637 0.26110 0.44616 1.00000
  Rh5 Rh 0.25000 0.00000 0.00000 1.00000
  Rh6 Rh 0.75000 0.00000 0.00000 1.00000
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