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Nd2Fe3Si4Rh

Alexandria ALEX

Alex-ID: agm040596458 · 空间群: P-4m2 (#115)

基础信息

化学式
Nd2Fe3Si4Rh
Alex-ID
agm040596458
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
161.22
ų
晶胞参数 a
4.0468
Å
晶胞参数 b
4.0468
Å
晶胞参数 c
9.8446
Å
α 角
90.00
°
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
Nd2Fe3Si4Rh
Nd
2.00 · 20.0%
Fe
3.00 · 30.0%
Si
4.00 · 40.0%
Rh
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-0.7384
eV/atom
校正后总能量
-71.3599
eV
原始总能量
-71.3599
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
6.4814
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D4_8_spg115

分解产物

Nd(FeSi)2 Nd(SiRh)2

计算时间

2024-12-06 06:08:44

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: agm040596458).

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 agm040596458
data_agm040596458
_cell_length_a     4.04679
_cell_length_b     4.04679
_cell_length_c     9.84460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.21982
_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 0.00000 0.74262 1.00000
  Nd2 Nd 0.00000 0.50000 0.25738 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.87960 1.00000
  Si2 Si 0.50000 0.00000 0.39124 1.00000
  Si3 Si 0.50000 0.00000 0.12040 1.00000
  Si4 Si 0.00000 0.50000 0.60876 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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