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AcHo3Er7

Alexandria ALEX

Alex-ID: agm005988331 · 空间群: P2/m (#10)

基础信息

化学式
AcHo3Er7
Alex-ID
agm005988331
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
358.71
ų
晶胞参数 a
5.5461
Å
晶胞参数 b
9.7984
Å
晶胞参数 c
8.8927
Å
α 角
104.20
°
β 角
128.57
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
AcHo3Er7
Ac
1.00 · 9.1%
Ho
3.00 · 27.3%
Er
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1624
eV/atom
形成能
0.1575
eV/atom
校正后总能量
-48.0512
eV
原始总能量
-48.0512
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
17.1155
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C7_250_spg10

分解产物

Ho7Er2 HoEr5 Ac

计算时间

2023-08-11 23:49:44.150074

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: agm005988331).

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 agm005988331
data_agm005988331
_cell_length_a     5.54607
_cell_length_b     9.79838
_cell_length_c     8.89265
_cell_angle_alpha  104.19856
_cell_angle_beta   128.57237
_cell_angle_gamma  90.01531
_cell_volume       358.71272
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.27406 0.99161 0.77433 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.72594 0.00839 0.22567 1.00000
  Er1 Er 0.93767 0.83336 0.93769 1.00000
  Er2 Er 0.85112 0.71151 0.35112 1.00000
  Er3 Er 0.66796 0.35527 0.16788 1.00000
  Er4 Er 0.33204 0.64473 0.83212 1.00000
  Er5 Er 0.50000 0.00000 0.50000 1.00000
  Er6 Er 0.14888 0.28849 0.64888 1.00000
  Er7 Er 0.06233 0.16664 0.06231 1.00000
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