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Ce2Dy12Er5

Alexandria ALEX

Alex-ID: agm005666403 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce2Dy12Er5
Alex-ID
agm005666403
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
598.71
ų
晶胞参数 a
10.5038
Å
晶胞参数 b
10.5038
Å
晶胞参数 c
6.0671
Å
α 角
79.27
°
β 角
79.27
°
γ 角
66.56
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Dy12Er5
Ce
2.00 · 10.5%
Dy
12.00 · 63.2%
Er
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1383
eV/atom
形成能
0.1355
eV/atom
校正后总能量
-87.3530
eV
原始总能量
-87.3530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
36.0584
总磁矩
2.9920
μB

其他信息

原型 ID

A2B5C12_294_spg12

分解产物

Dy5Er4 Dy7Er2 Ce

计算时间

2023-06-28 17:20:57.921670

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: agm005666403).

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 agm005666403
data_agm005666403
_cell_length_a     10.50383
_cell_length_b     10.50383
_cell_length_c     6.06711
_cell_angle_alpha  79.26556
_cell_angle_beta   79.26556
_cell_angle_gamma  66.56003
_cell_volume       598.71120
_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 0.77499 0.22501 0.00000 1.00000
  Ce2 Ce 0.22501 0.77499 0.00000 1.00000
  Dy1 Dy 0.11947 0.11947 0.99760 1.00000
  Dy2 Dy 0.05594 0.54494 0.20596 1.00000
  Dy3 Dy 0.54494 0.05594 0.20596 1.00000
  Dy4 Dy 0.14731 0.64851 0.61734 1.00000
  Dy5 Dy 0.64851 0.14731 0.61734 1.00000
  Dy6 Dy 0.44061 0.44061 0.27735 1.00000
  Dy7 Dy 0.55939 0.55939 0.72265 1.00000
  Dy8 Dy 0.85269 0.35149 0.38266 1.00000
  Dy9 Dy 0.35149 0.85269 0.38266 1.00000
  Dy10 Dy 0.94406 0.45506 0.79404 1.00000
  Dy11 Dy 0.45506 0.94406 0.79404 1.00000
  Dy12 Dy 0.88053 0.88053 0.00240 1.00000
  Er1 Er 0.21307 0.21307 0.44734 1.00000
  Er2 Er 0.32288 0.32288 0.86168 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.67712 0.67712 0.13832 1.00000
  Er5 Er 0.78693 0.78693 0.55266 1.00000
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