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Ca(Y3Ho)2

Alexandria ALEX

Alex-ID: agm005679470 · 空间群: Immm (#71)

基础信息

化学式
Ca(Y3Ho)2
Alex-ID
agm005679470
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
303.28
ų
晶胞参数 a
3.5671
Å
晶胞参数 b
10.1746
Å
晶胞参数 c
10.1746
Å
α 角
56.89
°
β 角
80.04
°
γ 角
80.04
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(Y3Ho)2
Ca
1.00 · 11.1%
Y
6.00 · 66.7%
Ho
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1303
eV/atom
形成能
0.1257
eV/atom
校正后总能量
-48.8063
eV
原始总能量
-48.8063
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
16.6748
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C6_636_spg71

分解产物

YHo8 Y5Ho Ca

计算时间

2023-07-06 14:54:38.032810

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: agm005679470).

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 agm005679470
data_agm005679470
_cell_length_a     3.56710
_cell_length_b     10.17461
_cell_length_c     10.17461
_cell_angle_alpha  56.89328
_cell_angle_beta   80.04151
_cell_angle_gamma  80.04150
_cell_volume       303.28333
_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
  Ca1 Ca 0.00023 0.00006 0.00006 1.00000
  Y1 Y 0.32696 0.99226 0.35386 1.00000
  Y2 Y 0.67220 0.00784 0.64603 1.00000
  Y3 Y 0.67220 0.64603 0.00784 1.00000
  Y4 Y 0.50048 0.33238 0.66757 1.00000
  Y5 Y 0.50048 0.66757 0.33238 1.00000
  Y6 Y 0.32696 0.35386 0.99226 1.00000
  Ho1 Ho 0.14530 0.35258 0.35258 1.00000
  Ho2 Ho 0.85519 0.64742 0.64742 1.00000
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