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Ce2Er7Cu3

Alexandria ALEX

Alex-ID: agm101690940 · 空间群: P1 (#1)

基础信息

化学式
Ce2Er7Cu3
Alex-ID
agm101690940
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
305.81
ų
晶胞参数 a
5.9362
Å
晶胞参数 b
5.8465
Å
晶胞参数 c
10.3404
Å
α 角
80.65
°
β 角
74.60
°
γ 角
62.22
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Er7Cu3
Ce
2.00 · 16.7%
Er
7.00 · 58.3%
Cu
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1087
eV/atom
形成能
-0.0171
eV/atom
校正后总能量
-56.4925
eV
原始总能量
-56.4925
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
20.3634
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_867_spg1

分解产物

ErCu Ce Er

计算时间

2025-05-18 20:11:31

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: agm101690940).

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 agm101690940
data_agm101690940
_cell_length_a     5.93625
_cell_length_b     5.84654
_cell_length_c     10.34045
_cell_angle_alpha  80.65474
_cell_angle_beta   74.60237
_cell_angle_gamma  62.22023
_cell_volume       305.80693
_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
  Ce1 Ce 0.54129 0.84460 0.05106 1.00000
  Ce2 Ce 0.13385 0.24762 0.97471 1.00000
  Er1 Er 0.73256 0.39811 0.53044 1.00000
  Er2 Er 0.70492 0.21590 0.22388 1.00000
  Er3 Er 0.07474 0.57176 0.21639 1.00000
  Er4 Er 0.29508 0.91406 0.37770 1.00000
  Er5 Er 0.58807 0.39271 0.86594 1.00000
  Er6 Er 0.34362 0.05432 0.68246 1.00000
  Er7 Er 0.98144 0.73087 0.70730 1.00000
  Cu1 Cu 0.06107 0.82759 0.95314 1.00000
  Cu2 Cu 0.78404 0.88281 0.45892 1.00000
  Cu3 Cu 0.25933 0.41965 0.45804 1.00000
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