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LaNdFeN3

Alexandria ALEX

Alex-ID: agm018546751 · 空间群: C2/m (#12)

基础信息

化学式
LaNdFeN3
Alex-ID
agm018546751
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
174.84
ų
晶胞参数 a
6.8287
Å
晶胞参数 b
6.8287
Å
晶胞参数 c
7.2277
Å
α 角
74.69
°
β 角
74.69
°
γ 角
32.66
°

组成

元素组成(原子分数)
组成信息
化学式
LaNdFeN3
La
2.00 · 16.7%
Nd
2.00 · 16.7%
Fe
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-1.1640
eV/atom
校正后总能量
-98.0077
eV
原始总能量
-98.0077
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0152
eV
费米能级态密度
5.7270
总磁矩
5.9911
μB

其他信息

原型 ID

ABCD3_22_spg2

分解产物

Nd2FeN3 La2FeN3

计算时间

2024-10-23 23:24:06.250975

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: agm018546751).

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 agm018546751
data_agm018546751
_cell_length_a     6.82871
_cell_length_b     6.82871
_cell_length_c     7.22769
_cell_angle_alpha  74.68519
_cell_angle_beta   74.68519
_cell_angle_gamma  32.65709
_cell_volume       174.84460
_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 0.64567 0.64567 0.42590 1.00000
  La2 La 0.35433 0.35433 0.57410 1.00000
  Nd1 Nd 0.35371 0.35371 0.07199 1.00000
  Nd2 Nd 0.64629 0.64629 0.92801 1.00000
  Fe1 Fe 0.00014 0.00014 0.75840 1.00000
  Fe2 Fe 0.99986 0.99986 0.24160 1.00000
  N1 N 0.84369 0.84369 0.83146 1.00000
  N2 N 0.84395 0.84395 0.32389 1.00000
  N3 N 0.50010 0.50010 0.75578 1.00000
  N4 N 0.15605 0.15605 0.67611 1.00000
  N5 N 0.49990 0.49990 0.24422 1.00000
  N6 N 0.15631 0.15631 0.16854 1.00000
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