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La2Nd4DyMg

Alexandria ALEX

Alex-ID: agm004863929 · 空间群: P4/mmm (#123)

基础信息

化学式
La2Nd4DyMg
Alex-ID
agm004863929
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
269.12
ų
晶胞参数 a
5.0761
Å
晶胞参数 b
5.0913
Å
晶胞参数 c
11.5872
Å
α 角
63.99
°
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
La2Nd4DyMg
La
2.00 · 25.0%
Nd
4.00 · 50.0%
Dy
1.00 · 12.5%
Mg
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0486
eV/atom
形成能
0.0153
eV/atom
校正后总能量
-35.0206
eV
原始总能量
-35.0206
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
11.9658
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

La3Nd5 Nd3Dy5 LaNdMg2 Nd

计算时间

2023-01-26 07:12:25.236316

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: agm004863929).

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 agm004863929
data_agm004863929
_cell_length_a     5.07607
_cell_length_b     5.09133
_cell_length_c     11.58725
_cell_angle_alpha  63.98578
_cell_angle_beta   90.00382
_cell_angle_gamma  90.00456
_cell_volume       269.12072
_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 0.00000 0.99989 0.00011 1.00000
  La2 La 0.50000 0.00009 0.49994 1.00000
  Nd1 Nd 0.00000 0.75120 0.74867 1.00000
  Nd2 Nd 0.99998 0.24882 0.25129 1.00000
  Nd3 Nd 0.50002 0.74847 0.25182 1.00000
  Nd4 Nd 0.50000 0.25156 0.74812 1.00000
  Dy1 Dy 0.50000 0.49987 0.00011 1.00000
  Mg1 Mg 1.00000 0.50009 0.49992 1.00000
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