Er16Cd3GaCu4

Alexandria ALEX

Alex-ID: agm020902553 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

Er16Cd3GaCu4

Alex-ID

agm020902553

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

610.74

Å³

晶胞参数 a

9.5233

晶胞参数 b

9.5233

晶胞参数 c

9.5233

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Er16Cd3GaCu4

16.00 · 66.7%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0091

eV/atom

形成能

-0.2151

eV/atom

校正后总能量

-100.6073

原始总能量

-100.6073

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

25.3647

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

Er4CdCu Er3Ga2 Er ErCu

计算时间

2025-03-02 09:40:46

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: agm020902553).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020902553
data_agm020902553
_cell_length_a     9.52328
_cell_length_b     9.52328
_cell_length_c     9.52328
_cell_angle_alpha  60.00135
_cell_angle_beta   60.00135
_cell_angle_gamma  60.00135
_cell_volume       610.74225
_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 0.43457 0.06808 0.43457 1.00000
  Er2 Er 0.06808 0.43457 0.43457 1.00000
  Er3 Er 0.43457 0.43457 0.06808 1.00000
  Er4 Er 0.06484 0.43518 0.06484 1.00000
  Er5 Er 0.43518 0.06484 0.06484 1.00000
  Er6 Er 0.06484 0.06484 0.43518 1.00000
  Er7 Er 0.81325 0.18742 0.81325 1.00000
  Er8 Er 0.18742 0.81325 0.81325 1.00000
  Er9 Er 0.81325 0.81325 0.18742 1.00000
  Er10 Er 0.18951 0.81017 0.18951 1.00000
  Er11 Er 0.81017 0.18951 0.18951 1.00000
  Er12 Er 0.18951 0.18951 0.81017 1.00000
  Er13 Er 0.64727 0.64727 0.64727 1.00000
  Er14 Er 0.64441 0.64441 0.06512 1.00000
  Er15 Er 0.06512 0.64441 0.64441 1.00000
  Er16 Er 0.64441 0.06512 0.64441 1.00000
  Cd1 Cd 0.41883 0.41883 0.74400 1.00000
  Cd2 Cd 0.74400 0.41883 0.41883 1.00000
  Cd3 Cd 0.41883 0.74400 0.41883 1.00000
  Ga1 Ga 0.41524 0.41524 0.41524 1.00000
  Cu1 Cu 0.85447 0.85447 0.85447 1.00000
  Cu2 Cu 0.85595 0.85595 0.43581 1.00000
  Cu3 Cu 0.43581 0.85595 0.85595 1.00000
  Cu4 Cu 0.85595 0.43581 0.85595 1.00000

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