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AcDyYHo2

Alexandria ALEX

Alex-ID: agm005010379 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
AcDyYHo2
Alex-ID
agm005010379
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
342.09
ų
晶胞参数 a
5.8056
Å
晶胞参数 b
6.3884
Å
晶胞参数 c
9.7307
Å
α 角
71.43
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
AcDyYHo2
Ac
2.00 · 20.0%
Dy
2.00 · 20.0%
Y
2.00 · 20.0%
Ho
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0466
eV/atom
形成能
0.0434
eV/atom
校正后总能量
-48.2306
eV
原始总能量
-48.2305
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
18.0843
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1555_spg11

分解产物

Dy2Ho7 Dy5Ho Y5Ho Ac

计算时间

2022-08-05 19:51:54.567373

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: agm005010379).

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 agm005010379
data_agm005010379
_cell_length_a     5.80556
_cell_length_b     6.38840
_cell_length_c     9.73069
_cell_angle_alpha  71.42544
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.09470
_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 0.75000 0.56984 0.19690 1.00000
  Ac2 Ac 0.25000 0.43016 0.80310 1.00000
  Dy1 Dy 0.25000 0.84072 0.99851 1.00000
  Dy2 Dy 0.75000 0.15928 0.00149 1.00000
  Y1 Y 0.75000 0.36331 0.59727 1.00000
  Y2 Y 0.25000 0.63669 0.40273 1.00000
  Ho1 Ho 0.75000 0.77768 0.79187 1.00000
  Ho2 Ho 0.25000 0.22232 0.20813 1.00000
  Ho3 Ho 0.25000 0.03395 0.59592 1.00000
  Ho4 Ho 0.75000 0.96605 0.40408 1.00000
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