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La4Pm5Dy4

Alexandria ALEX

Alex-ID: agm005720122 · 空间群: I4/m (#87)

基础信息

化学式
La4Pm5Dy4
Alex-ID
agm005720122
元素数
3
位点数
13
空间群
I4/m (#87)
晶系
tetragonal
体积
447.32
ų
晶胞参数 a
5.1725
Å
晶胞参数 b
9.6524
Å
晶胞参数 c
9.6524
Å
α 角
85.88
°
β 角
74.46
°
γ 角
74.46
°

组成

元素组成(原子分数)
组成信息
化学式
La4Pm5Dy4
La
4.00 · 30.8%
Pm
5.00 · 38.5%
Dy
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0309
eV/atom
形成能
0.0233
eV/atom
校正后总能量
-61.5743
eV
原始总能量
-61.5743
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
21.3778
总磁矩
0.0000
μB

其他信息

原型 ID

A4B4C5_12_spg87

分解产物

Pm3Dy5 LaPm LaDy4

计算时间

2023-06-30 22:51:41.837000

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: agm005720122).

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 agm005720122
data_agm005720122
_cell_length_a     5.17253
_cell_length_b     9.65242
_cell_length_c     9.65240
_cell_angle_alpha  85.88351
_cell_angle_beta   74.45826
_cell_angle_gamma  74.45831
_cell_volume       447.32174
_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 0.92234 0.46027 0.69506 1.00000
  La2 La 0.61740 0.30494 0.46027 1.00000
  La3 La 0.07766 0.53973 0.30494 1.00000
  La4 La 0.38260 0.69506 0.53973 1.00000
  Pm1 Pm 0.68968 0.85159 0.76905 1.00000
  Pm2 Pm 0.31032 0.14841 0.23095 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.54127 0.76905 0.14841 1.00000
  Pm5 Pm 0.45873 0.23095 0.85159 1.00000
  Dy1 Dy 0.76950 0.38393 0.07706 1.00000
  Dy2 Dy 0.23050 0.61607 0.92294 1.00000
  Dy3 Dy 0.84657 0.92293 0.38393 1.00000
  Dy4 Dy 0.15343 0.07707 0.61607 1.00000
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