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NdErRh

Alexandria ALEX

Alex-ID: agm005669256 · 空间群: P2_1/c (#14)

基础信息

化学式
NdErRh
Alex-ID
agm005669256
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
338.09
ų
晶胞参数 a
6.0539
Å
晶胞参数 b
6.9143
Å
晶胞参数 c
8.0942
Å
α 角
93.74
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdErRh
Nd
4.00 · 33.3%
Er
4.00 · 33.3%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1408
eV/atom
形成能
-0.5037
eV/atom
校正后总能量
-72.7905
eV
原始总能量
-72.7905
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
11.2581
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_79_spg14

分解产物

Nd5Rh2 Er5Rh3

计算时间

2023-06-18 08:05:54.744368

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: agm005669256).

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 agm005669256
data_agm005669256
_cell_length_a     6.05392
_cell_length_b     6.91431
_cell_length_c     8.09424
_cell_angle_alpha  93.73785
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.09355
_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 0.36882 0.20238 0.88587 1.00000
  Nd2 Nd 0.63118 0.79762 0.11413 1.00000
  Nd3 Nd 0.86882 0.29762 0.61413 1.00000
  Nd4 Nd 0.13118 0.70238 0.38587 1.00000
  Er1 Er 0.88436 0.29310 0.13232 1.00000
  Er2 Er 0.61564 0.79310 0.63232 1.00000
  Er3 Er 0.11564 0.70690 0.86768 1.00000
  Er4 Er 0.38436 0.20690 0.36768 1.00000
  Rh1 Rh 0.33049 0.47186 0.63480 1.00000
  Rh2 Rh 0.66951 0.52814 0.36520 1.00000
  Rh3 Rh 0.16951 0.97186 0.13480 1.00000
  Rh4 Rh 0.83049 0.02814 0.86520 1.00000
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