导航

HEAS Data Platform · 材料科学计算数据库

La2DyEr5

Alexandria ALEX

Alex-ID: agm012830278 · 空间群: P2/m (#10)

基础信息

化学式
La2DyEr5
Alex-ID
agm012830278
元素数
3
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
255.68
ų
晶胞参数 a
6.2142
Å
晶胞参数 b
3.5864
Å
晶胞参数 c
11.4722
Å
α 角
90.00
°
β 角
90.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La2DyEr5
La
2.00 · 25.0%
Dy
1.00 · 12.5%
Er
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0117
eV/atom
形成能
0.0043
eV/atom
校正后总能量
-37.2385
eV
原始总能量
-37.2385
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
11.1969
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C5_197_spg12

分解产物

Dy5Er4 DyEr5 LaEr2

计算时间

2025-02-07 07:51:56

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: agm012830278).

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 agm012830278
data_agm012830278
_cell_length_a     6.21422
_cell_length_b     3.58645
_cell_length_c     11.47219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.03346
_cell_angle_gamma  90.00000
_cell_volume       255.68052
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.33284 0.50000 0.24509 1.00000
  Er2 Er 0.66716 0.50000 0.75491 1.00000
  Er3 Er 0.83259 0.00000 0.24525 1.00000
  Er4 Er 0.16741 0.00000 0.75475 1.00000
  Er5 Er 0.50000 0.00000 0.00000 1.00000
获取直接链接