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ErCu3

Alexandria ALEX

Alex-ID: agm002268262 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
ErCu3
Alex-ID
agm002268262
元素数
2
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
188.58
ų
晶胞参数 a
5.1214
Å
晶胞参数 b
5.1214
Å
晶胞参数 c
8.8405
Å
α 角
72.82
°
β 角
72.82
°
γ 角
59.89
°

组成

元素组成（原子分数）
组成信息
化学式
ErCu3
Cu
9.00 · 75.0%
Er
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0338
eV/atom
形成能
-0.1680
eV/atom
校正后总能量
-53.1438
eV
原始总能量
-53.1438
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
7.6522
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_50_spg166

分解产物

Er2Cu7 ErCu2

计算时间

2019-01-04 17:46:51

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: agm002268262).

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 agm002268262
data_agm002268262
_cell_length_a     5.12143
_cell_length_b     5.12145
_cell_length_c     8.84052
_cell_angle_alpha  72.82407
_cell_angle_beta   72.82409
_cell_angle_gamma  59.89033
_cell_volume       188.58282
_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
  Cu1 Cu 0.91840 0.41867 0.24639 1.00000
  Cu2 Cu 0.41772 0.41772 0.24641 1.00000
  Cu3 Cu 0.58133 0.08160 0.75361 1.00000
  Cu4 Cu 0.08160 0.58133 0.75361 1.00000
  Cu5 Cu 0.41867 0.91840 0.24639 1.00000
  Cu6 Cu 0.58228 0.58228 0.75359 1.00000
  Cu7 Cu 0.33297 0.33298 0.00245 1.00000
  Cu8 Cu 0.66703 0.66702 0.99755 1.00000
  Cu9 Cu 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.14042 0.14042 0.57811 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.85958 0.85958 0.42189 1.00000
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