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Ac2Y6Er

Alexandria ALEX

Alex-ID: agm005692320 · 空间群: P2/m (#10)

基础信息

化学式
Ac2Y6Er
Alex-ID
agm005692320
元素数
3
位点数
9
空间群
P2/m (#10)
晶系
monoclinic
体积
319.12
ų
晶胞参数 a
3.6418
Å
晶胞参数 b
8.8181
Å
晶胞参数 c
10.1419
Å
α 角
101.53
°
β 角
90.02
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Y6Er
Ac
2.00 · 22.2%
Y
6.00 · 66.7%
Er
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1333
eV/atom
形成能
0.1287
eV/atom
校正后总能量
-50.3994
eV
原始总能量
-50.3994
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
16.3133
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2196_spg10

分解产物

Y15Er Y5Er Ac

计算时间

2023-07-12 23:23:29.720446

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: agm005692320).

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 agm005692320
data_agm005692320
_cell_length_a     3.64183
_cell_length_b     8.81807
_cell_length_c     10.14190
_cell_angle_alpha  101.53302
_cell_angle_beta   90.01529
_cell_angle_gamma  89.98402
_cell_volume       319.12022
_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 0.50006 0.69323 0.45992 1.00000
  Ac2 Ac 0.49994 0.30677 0.54008 1.00000
  Y1 Y 0.00020 0.37360 0.21508 1.00000
  Y2 Y 0.00024 0.01613 0.67665 1.00000
  Y3 Y 0.99980 0.62640 0.78492 1.00000
  Y4 Y 0.50002 0.31726 0.90151 1.00000
  Y5 Y 0.99976 0.98387 0.32335 1.00000
  Y6 Y 0.49998 0.68274 0.09849 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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