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Er6Sc12Cd

Alexandria ALEX

Alex-ID: agm003689201 · 空间群: R-3 (#148)

基础信息

化学式
Er6Sc12Cd
Alex-ID
agm003689201
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
508.05
ų
晶胞参数 a
7.9959
Å
晶胞参数 b
7.9959
Å
晶胞参数 c
7.9959
Å
α 角
93.60
°
β 角
93.60
°
γ 角
93.60
°

组成

元素组成(原子分数)
组成信息
化学式
Er6Sc12Cd
Er
6.00 · 31.6%
Sc
12.00 · 63.2%
Cd
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.1578
eV/atom
形成能
0.1238
eV/atom
校正后总能量
-101.9276
eV
原始总能量
-101.9276
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
36.3311
总磁矩
0.0001
μB

其他信息

原型 ID

AB6C12_24_spg148

分解产物

Er2Cd Er Sc

计算时间

2022-04-13 06:31:41.386257

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: agm003689201).

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 agm003689201
data_agm003689201
_cell_length_a     7.99585
_cell_length_b     7.99585
_cell_length_c     7.99585
_cell_angle_alpha  93.59685
_cell_angle_beta   93.59685
_cell_angle_gamma  93.59685
_cell_volume       508.05001
_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
  Er1 Er 0.71432 0.88224 0.26405 1.00000
  Er2 Er 0.73595 0.28568 0.11776 1.00000
  Er3 Er 0.11776 0.73595 0.28568 1.00000
  Er4 Er 0.28568 0.11776 0.73595 1.00000
  Er5 Er 0.26405 0.71432 0.88224 1.00000
  Er6 Er 0.88224 0.26405 0.71432 1.00000
  Sc1 Sc 0.78578 0.53579 0.46811 1.00000
  Sc2 Sc 0.46811 0.78578 0.53579 1.00000
  Sc3 Sc 0.53579 0.46811 0.78578 1.00000
  Sc4 Sc 0.21422 0.46421 0.53189 1.00000
  Sc5 Sc 0.53189 0.21422 0.46421 1.00000
  Sc6 Sc 0.46421 0.53189 0.21422 1.00000
  Sc7 Sc 0.05554 0.13939 0.36634 1.00000
  Sc8 Sc 0.86061 0.63366 0.94446 1.00000
  Sc9 Sc 0.63366 0.94446 0.86061 1.00000
  Sc10 Sc 0.94446 0.86061 0.63366 1.00000
  Sc11 Sc 0.13939 0.36634 0.05554 1.00000
  Sc12 Sc 0.36634 0.05554 0.13939 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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