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Ac7Gd2Ho3

Alexandria ALEX

Alex-ID: agm101568898 · 空间群: R-3 (#148)

基础信息

化学式
Ac7Gd2Ho3
Alex-ID
agm101568898
元素数
3
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
471.39
ų
晶胞参数 a
6.6533
Å
晶胞参数 b
6.6514
Å
晶胞参数 c
12.8823
Å
α 角
75.03
°
β 角
75.03
°
γ 角
60.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ac7Gd2Ho3
Ac
7.00 · 58.3%
Gd
2.00 · 16.7%
Ho
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0785
eV/atom
形成能
0.0780
eV/atom
校正后总能量
-69.7201
eV
原始总能量
-69.7201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
18.8175
总磁矩
14.8022
μB

其他信息

原型 ID

A2B3C7_696_spg8

分解产物

Gd3Ho Ac Ho

计算时间

2025-05-16 09:19:15

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: agm101568898).

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 agm101568898
data_agm101568898
_cell_length_a     6.65335
_cell_length_b     6.65140
_cell_length_c     12.88227
_cell_angle_alpha  75.03290
_cell_angle_beta   75.03190
_cell_angle_gamma  60.03124
_cell_volume       471.38938
_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
  Ac2 Ac 0.58555 0.24440 0.24659 1.00000
  Ac3 Ac 0.92426 0.58412 0.24654 1.00000
  Ac4 Ac 0.24589 0.92282 0.24652 1.00000
  Ac5 Ac 0.41445 0.75560 0.75341 1.00000
  Ac6 Ac 0.75411 0.07718 0.75348 1.00000
  Ac7 Ac 0.07574 0.41588 0.75346 1.00000
  Gd1 Gd 0.66626 0.66622 0.00103 1.00000
  Gd2 Gd 0.33374 0.33378 0.99897 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.83358 0.83338 0.49956 1.00000
  Ho3 Ho 0.16642 0.16662 0.50044 1.00000
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