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Dy6ErCd5

Alexandria ALEX

Alex-ID: agm006132811 · 空间群: Immm (#71)

基础信息

化学式
Dy6ErCd5
Alex-ID
agm006132811
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
324.31
ų
晶胞参数 a
5.2397
Å
晶胞参数 b
7.7643
Å
晶胞参数 c
9.2448
Å
α 角
114.83
°
β 角
106.44
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy6ErCd5
Er
1.00 · 8.3%
Dy
6.00 · 50.0%
Cd
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0551
eV/atom
形成能
-0.2118
eV/atom
校正后总能量
-39.3442
eV
原始总能量
-39.3442
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
14.9310
总磁矩
0.0014
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Dy3Cd2 DyErCd2 DyErCd

计算时间

2023-09-16 08:05:19.476248

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: agm006132811).

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 agm006132811
data_agm006132811
_cell_length_a     5.23965
_cell_length_b     7.76432
_cell_length_c     9.24481
_cell_angle_alpha  114.83424
_cell_angle_beta   106.43793
_cell_angle_gamma  89.99827
_cell_volume       324.30610
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.82922 0.57421 0.65875 1.00000
  Dy2 Dy 0.82923 0.08452 0.65878 1.00000
  Dy3 Dy 0.49998 0.73168 0.99997 1.00000
  Dy4 Dy 0.50002 0.26832 0.00003 1.00000
  Dy5 Dy 0.17077 0.91548 0.34122 1.00000
  Dy6 Dy 0.17078 0.42579 0.34125 1.00000
  Cd1 Cd 0.65292 0.15278 0.30561 1.00000
  Cd2 Cd 0.33097 0.33106 0.66226 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.66903 0.66894 0.33774 1.00000
  Cd5 Cd 0.34708 0.84722 0.69439 1.00000
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