导航

HEAS Data Platform · 材料科学计算数据库

La2PmDy9

Alexandria ALEX

Alex-ID: agm003536764 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
La2PmDy9
Alex-ID
agm003536764
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
392.89
ų
晶胞参数 a
3.5017
Å
晶胞参数 b
11.3822
Å
晶胞参数 c
11.3822
Å
α 角
120.00
°
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
La2PmDy9
La
2.00 · 16.7%
Pm
1.00 · 8.3%
Dy
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0874
eV/atom
形成能
0.0823
eV/atom
校正后总能量
-55.0520
eV
原始总能量
-55.0520
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
18.8601
总磁矩
-0.0005
μB

其他信息

原型 ID

AB2C9_9_spg191

分解产物

Pm3Dy5 LaPm LaDy4

计算时间

2022-03-18 22:16:45.708731

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: agm003536764).

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 agm003536764
data_agm003536764
_cell_length_a     3.50173
_cell_length_b     11.38222
_cell_length_c     11.38222
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.88682
_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 0.33333 0.66667 1.00000
  La2 La 0.00000 0.66667 0.33333 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.34536 0.17268 1.00000
  Dy5 Dy 0.50000 0.17268 0.82732 1.00000
  Dy6 Dy 0.50000 0.17268 0.34536 1.00000
  Dy7 Dy 0.50000 0.82732 0.65464 1.00000
  Dy8 Dy 0.50000 0.82732 0.17268 1.00000
  Dy9 Dy 0.50000 0.65464 0.82732 1.00000
获取直接链接