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La3Nd3Fe2

Alexandria ALEX

Alex-ID: agm009778055 · 空间群: Immm (#71)

基础信息

化学式
La3Nd3Fe2
Alex-ID
agm009778055
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
234.11
ų
晶胞参数 a
9.7737
Å
晶胞参数 b
9.7737
Å
晶胞参数 c
9.7737
Å
α 角
149.97
°
β 角
149.84
°
γ 角
43.08
°

组成

元素组成(原子分数)
组成信息
化学式
La3Nd3Fe2
La
3.00 · 37.5%
Nd
3.00 · 37.5%
Fe
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1762
eV/atom
形成能
0.1686
eV/atom
校正后总能量
-44.6760
eV
原始总能量
-44.6760
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
12.6045
总磁矩
3.6494
μB

其他信息

原型 ID

A2B3C3_53_spg1

分解产物

Fe Nd La4Fe

计算时间

2024-07-09 08:21:06.323964

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: agm009778055).

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 agm009778055
data_agm009778055
_cell_length_a     9.77370
_cell_length_b     9.77370
_cell_length_c     9.77370
_cell_angle_alpha  149.97233
_cell_angle_beta   149.84131
_cell_angle_gamma  43.07829
_cell_volume       234.10966
_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
  La1 La 0.84247 0.84247 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.15753 0.15753 0.00000 1.00000
  Nd1 Nd 0.34448 0.34448 0.00000 1.00000
  Nd2 Nd 0.65552 0.65552 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.74913 0.24913 0.50000 1.00000
  Fe2 Fe 0.25087 0.75087 0.50000 1.00000
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