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Ce2Y12Ho5

Alexandria ALEX

Alex-ID: agm005668764 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Y12Ho5
Alex-ID
agm005668764
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
621.80
ų
晶胞参数 a
6.9219
Å
晶胞参数 b
16.8807
Å
晶胞参数 c
8.6577
Å
α 角
139.61
°
β 角
90.00
°
γ 角
101.83
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Y12Ho5
Ce
2.00 · 10.5%
Y
12.00 · 63.2%
Ho
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1677
eV/atom
形成能
0.1633
eV/atom
校正后总能量
-109.2140
eV
原始总能量
-109.2140
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
34.6493
总磁矩
1.8560
μB

其他信息

原型 ID

A2B5C12_90_spg12

分解产物

YHo8 Y5Ho Ce

计算时间

2023-06-26 16:04:48.838347

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: agm005668764).

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 agm005668764
data_agm005668764
_cell_length_a     6.92190
_cell_length_b     16.88067
_cell_length_c     8.65766
_cell_angle_alpha  139.61237
_cell_angle_beta   90.00000
_cell_angle_gamma  101.83092
_cell_volume       621.80292
_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 0.69517 0.00000 0.00000 1.00000
  Ce2 Ce 0.30483 1.00000 1.00000 1.00000
  Y1 Y 0.86331 0.72662 0.68870 1.00000
  Y2 Y 0.05066 0.59333 0.80445 1.00000
  Y3 Y 0.54267 0.59333 0.80445 1.00000
  Y4 Y 0.15265 0.78981 0.41518 1.00000
  Y5 Y 0.63716 0.78981 0.41518 1.00000
  Y6 Y 0.55174 0.10347 0.79434 1.00000
  Y7 Y 0.44826 0.89653 0.20566 1.00000
  Y8 Y 0.84735 0.21019 0.58482 1.00000
  Y9 Y 0.36284 0.21019 0.58482 1.00000
  Y10 Y 0.94934 0.40667 0.19555 1.00000
  Y11 Y 0.45733 0.40667 0.19555 1.00000
  Y12 Y 0.13669 0.27337 0.31130 1.00000
  Ho1 Ho 0.34674 0.69349 0.60372 1.00000
  Ho2 Ho 0.24767 0.49533 0.98606 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.75233 0.50467 0.01394 1.00000
  Ho5 Ho 0.65326 0.30651 0.39628 1.00000
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