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CeHo2Lu9

Alexandria ALEX

Alex-ID: agm102004205 · 空间群: P6/mmm (#191)

基础信息

化学式
CeHo2Lu9
Alex-ID
agm102004205
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
361.08
ų
晶胞参数 a
10.9976
Å
晶胞参数 b
10.9976
Å
晶胞参数 c
3.4471
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeHo2Lu9
Ce
1.00 · 8.3%
Ho
2.00 · 16.7%
Lu
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0679
eV/atom
形成能
0.0659
eV/atom
校正后总能量
-54.9893
eV
原始总能量
-54.9893
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
19.1069
总磁矩
0.8926
μB

其他信息

原型 ID

AB2C9_102_spg65

分解产物

HoLu3 Ce Lu

计算时间

2025-05-22 16:39:16

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: agm102004205).

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 agm102004205
data_agm102004205
_cell_length_a     10.99756
_cell_length_b     10.99756
_cell_length_c     3.44713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99584
_cell_volume       361.07704
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.83338 0.16662 0.00000 1.00000
  Ho2 Ho 0.16662 0.83338 0.00000 1.00000
  Lu1 Lu 0.67771 0.32229 0.50000 1.00000
  Lu2 Lu 0.50000 0.00000 0.00000 1.00000
  Lu3 Lu 0.00000 0.00000 0.00000 1.00000
  Lu4 Lu 0.67770 0.85536 0.50000 1.00000
  Lu5 Lu 0.32229 0.67771 0.50000 1.00000
  Lu6 Lu 0.85536 0.67770 0.50000 1.00000
  Lu7 Lu 0.32230 0.14464 0.50000 1.00000
  Lu8 Lu 0.00000 0.50000 0.00000 1.00000
  Lu9 Lu 0.14464 0.32230 0.50000 1.00000
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