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ErBeCu11

Alexandria ALEX

Alex-ID: agm005698516 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
ErBeCu11
Alex-ID
agm005698516
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
167.86
ų
晶胞参数 a
4.7539
Å
晶胞参数 b
6.3795
Å
晶胞参数 c
6.3644
Å
α 角
82.53
°
β 角
68.07
°
γ 角
69.63
°

组成

元素组成（原子分数）
组成信息
化学式
ErBeCu11
Er
1.00 · 7.7%
Be
1.00 · 7.7%
Cu
11.00 · 84.6%

能量与稳定性

凸包上方能量
0.0310
eV/atom
形成能
-0.0482
eV/atom
校正后总能量
-54.6750
eV
原始总能量
-54.6750
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0234
eV
费米能级态密度
5.4002
总磁矩
0.0000
μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

Er2Cu7 Be2Cu Cu

计算时间

2023-06-29 14:42:37.338073

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: agm005698516).

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 agm005698516
data_agm005698516
_cell_length_a     4.75395
_cell_length_b     6.37947
_cell_length_c     6.36439
_cell_angle_alpha  82.53099
_cell_angle_beta   68.06957
_cell_angle_gamma  69.63189
_cell_volume       167.85502
_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
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.29045 0.22784 0.21658 1.00000
  Cu2 Cu 0.70955 0.77216 0.78342 1.00000
  Cu3 Cu 0.49298 0.77216 0.21658 1.00000
  Cu4 Cu 0.50702 0.22784 0.78342 1.00000
  Cu5 Cu 0.35062 0.64418 0.64908 1.00000
  Cu6 Cu 0.64938 0.35582 0.35092 1.00000
  Cu7 Cu 0.00030 0.35582 0.64908 1.00000
  Cu8 Cu 0.99970 0.64418 0.35092 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000
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