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NdCo2Rh3

Alexandria ALEX

Alex-ID: agm040647778 · 空间群: Cmmm (#65)

基础信息

化学式
NdCo2Rh3
Alex-ID
agm040647778
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
98.11
ų
晶胞参数 a
5.2857
Å
晶胞参数 b
5.2857
Å
晶胞参数 c
4.2376
Å
α 角
90.00
°
β 角
90.00
°
γ 角
124.04
°

组成

元素组成(原子分数)
组成信息
化学式
NdCo2Rh3
Nd
1.00 · 16.7%
Co
2.00 · 33.3%
Rh
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.1631
eV/atom
形成能
-0.1789
eV/atom
校正后总能量
-42.1476
eV
原始总能量
-42.1476
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
10.0828
总磁矩
4.2878
μB

其他信息

原型 ID

AB2C3_495_spg1

分解产物

NdRh3 Co

计算时间

2024-09-13 13:13:17.522074

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: agm040647778).

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 agm040647778
data_agm040647778
_cell_length_a     5.28574
_cell_length_b     5.28574
_cell_length_c     4.23764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.03555
_cell_volume       98.11348
_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 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.18424 0.81576 0.00000 1.00000
  Rh2 Rh 0.81576 0.18424 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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