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LaPrDy4

Alexandria ALEX

Alex-ID: agm005750048 · 空间群: C2/m (#12)

基础信息

化学式
LaPrDy4
Alex-ID
agm005750048
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
198.98
ų
晶胞参数 a
5.0881
Å
晶胞参数 b
8.0667
Å
晶胞参数 c
11.3989
Å
α 角
148.00
°
β 角
90.01
°
γ 角
108.42
°

组成

元素组成(原子分数)
组成信息
化学式
LaPrDy4
La
1.00 · 16.7%
Pr
1.00 · 16.7%
Dy
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0315
eV/atom
形成能
0.0268
eV/atom
校正后总能量
-27.9653
eV
原始总能量
-27.9653
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0128
eV
费米能级态密度
8.7038
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1110_spg12

分解产物

La3Pr5 PrDy5 LaDy4

计算时间

2023-07-28 21:49:52.419054

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: agm005750048).

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 agm005750048
data_agm005750048
_cell_length_a     5.08807
_cell_length_b     8.06670
_cell_length_c     11.39892
_cell_angle_alpha  148.00261
_cell_angle_beta   90.01003
_cell_angle_gamma  108.41557
_cell_volume       198.98065
_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 0.99999 0.99999 1.00000 1.00000
  Pr1 Pr 0.49998 0.99998 0.49998 1.00000
  Dy1 Dy 0.83407 0.66881 0.50222 1.00000
  Dy2 Dy 0.16590 0.33116 0.49777 1.00000
  Dy3 Dy 0.33396 0.66845 0.00328 1.00000
  Dy4 Dy 0.66601 0.33152 0.99670 1.00000
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