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ErZnGa2Cu

Alexandria ALEX

Alex-ID: agm045475835 · 空间群: Imm2 (#44)

基础信息

化学式
ErZnGa2Cu
Alex-ID
agm045475835
元素数
4
位点数
5
空间群
Imm2 (#44)
晶系
orthorhombic
体积
88.47
ų
晶胞参数 a
4.0514
Å
晶胞参数 b
4.1265
Å
晶胞参数 c
6.0210
Å
α 角
109.78
°
β 角
109.65
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
ErZnGa2Cu
Er
1.00 · 20.0%
Zn
1.00 · 20.0%
Ga
2.00 · 40.0%
Cu
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0208
eV/atom
形成能
-0.3965
eV/atom
校正后总能量
-18.0422
eV
原始总能量
-18.0422
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1778
eV
费米能级态密度
1.8631
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_145_spg1

分解产物

ErZn9Cu2 Er2Ga5Cu3 Er3(ZnGa)4 ErGa3

计算时间

2025-04-13 22:05:33

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: agm045475835).

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 agm045475835
data_agm045475835
_cell_length_a     4.05141
_cell_length_b     4.12650
_cell_length_c     6.02102
_cell_angle_alpha  109.78382
_cell_angle_beta   109.64755
_cell_angle_gamma  89.99318
_cell_volume       88.46728
_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 0.44334 0.44384 0.88726 1.00000
  Zn1 Zn 0.19374 0.69115 0.38626 1.00000
  Ga1 Ga 0.70139 0.20383 0.40384 1.00000
  Ga2 Ga 0.04647 0.04625 0.09439 1.00000
  Cu1 Cu 0.82720 0.82707 0.65252 1.00000
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