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AcY8Er3

Alexandria ALEX

Alex-ID: agm006010860 · 空间群: Imm2 (#44)

基础信息

化学式
AcY8Er3
Alex-ID
agm006010860
元素数
3
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
397.61
ų
晶胞参数 a
8.5328
Å
晶胞参数 b
8.5362
Å
晶胞参数 c
8.5313
Å
α 角
96.01
°
β 角
136.40
°
γ 角
99.85
°

组成

元素组成(原子分数)
组成信息
化学式
AcY8Er3
Ac
1.00 · 8.3%
Y
8.00 · 66.7%
Er
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0224
eV/atom
形成能
0.0166
eV/atom
校正后总能量
-69.3022
eV
原始总能量
-69.3021
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0118
eV
费米能级态密度
22.1592
总磁矩
0.0017
μB

其他信息

原型 ID

AB3C8_285_spg44

分解产物

YEr5 Y5Er Ac

计算时间

2023-09-13 05:27:10

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: agm006010860).

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 agm006010860
data_agm006010860
_cell_length_a     8.53284
_cell_length_b     8.53621
_cell_length_c     8.53132
_cell_angle_alpha  96.01151
_cell_angle_beta   136.39844
_cell_angle_gamma  99.85169
_cell_volume       397.60620
_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
  Ac1 Ac 0.16698 0.99992 0.16694 1.00000
  Y1 Y 0.50180 0.33713 0.16448 1.00000
  Y2 Y 0.49803 0.83125 0.66694 1.00000
  Y3 Y 0.82724 0.66235 0.16484 1.00000
  Y4 Y 0.83603 0.16910 0.66745 1.00000
  Y5 Y 0.16672 0.42156 0.25507 1.00000
  Y6 Y 0.83349 0.08815 0.25455 1.00000
  Y7 Y 0.83345 0.57873 0.74525 1.00000
  Y8 Y 0.16669 0.91199 0.74529 1.00000
  Er1 Er 0.50047 0.74643 0.24667 1.00000
  Er2 Er 0.50016 0.25351 0.75348 1.00000
  Er3 Er 0.16895 0.49987 0.66904 1.00000
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