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Er2Co3Cu

Alexandria ALEX

Alex-ID: agm017155757 · 空间群: Cm (#8)

基础信息

化学式
Er2Co3Cu
Alex-ID
agm017155757
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
100.41
ų
晶胞参数 a
5.2842
Å
晶胞参数 b
5.2842
Å
晶胞参数 c
6.6664
Å
α 角
55.24
°
β 角
124.76
°
γ 角
136.95
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Co3Cu
Er
2.00 · 33.3%
Co
3.00 · 50.0%
Cu
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0805
eV/atom
形成能
-0.1535
eV/atom
校正后总能量
-35.5781
eV
原始总能量
-35.5781
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0379
eV
费米能级态密度
4.9283
总磁矩
2.3640
μB

其他信息

原型 ID

AB2C3_1900_spg8

分解产物

ErCo2 ErCu2

计算时间

2025-04-13 15:00:39

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: agm017155757).

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 agm017155757
data_agm017155757
_cell_length_a     5.28419
_cell_length_b     5.28419
_cell_length_c     6.66644
_cell_angle_alpha  55.23776
_cell_angle_beta   124.76224
_cell_angle_gamma  136.94523
_cell_volume       100.41099
_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 0.43960 0.56040 0.20751 1.00000
  Er2 Er 0.56644 0.43356 0.81280 1.00000
  Co1 Co 0.21565 0.78435 0.58971 1.00000
  Co2 Co 0.12484 0.87516 0.16964 1.00000
  Co3 Co 0.84683 0.15317 0.81352 1.00000
  Cu1 Cu 0.80526 0.19474 0.40683 1.00000
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