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LaDyY5Er2

Alexandria ALEX

Alex-ID: agm005146358 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LaDyY5Er2
Alex-ID
agm005146358
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
593.02
ų
晶胞参数 a
5.6387
Å
晶胞参数 b
10.3915
Å
晶胞参数 c
10.5152
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.74
°

组成

元素组成(原子分数)
组成信息
化学式
LaDyY5Er2
La
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1750
eV/atom
形成能
0.1665
eV/atom
校正后总能量
-98.9471
eV
原始总能量
-98.9471
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
32.1984
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Dy5Er4 Y5Er LaY2 YEr5

计算时间

2023-01-19 18:12:17.024564

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: agm005146358).

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 agm005146358
data_agm005146358
_cell_length_a     5.63865
_cell_length_b     10.39149
_cell_length_c     10.51518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.74230
_cell_volume       593.01624
_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 0.58316 0.16632 0.94555 1.00000
  La2 La 0.41684 0.83368 0.44555 1.00000
  Dy1 Dy 0.80338 0.60677 0.51428 1.00000
  Dy2 Dy 0.19662 0.39323 0.01428 1.00000
  Y1 Y 0.38274 0.76548 0.02369 1.00000
  Y2 Y 0.72202 0.44404 0.82131 1.00000
  Y3 Y 0.47844 0.95687 0.73530 1.00000
  Y4 Y 0.29715 0.59430 0.70843 1.00000
  Y5 Y 0.98365 0.96730 0.52334 1.00000
  Y6 Y 0.61726 0.23452 0.52369 1.00000
  Y7 Y 0.27798 0.55596 0.32131 1.00000
  Y8 Y 0.52156 0.04313 0.23530 1.00000
  Y9 Y 0.70285 0.40570 0.20843 1.00000
  Y10 Y 0.01635 0.03270 0.02334 1.00000
  Er1 Er 0.88767 0.77535 0.81797 1.00000
  Er2 Er 0.11189 0.22378 0.73410 1.00000
  Er3 Er 0.11233 0.22465 0.31797 1.00000
  Er4 Er 0.88811 0.77622 0.23410 1.00000
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