Er2Be(GaCu4)3

Alexandria ALEX

Alex-ID: agm004500318 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Er2Be(GaCu4)3

Alex-ID

agm004500318

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

275.93

Å³

晶胞参数 a

11.4216

晶胞参数 b

11.4216

晶胞参数 c

11.4216

α 角

27.27

β 角

27.27

γ 角

27.27

组成

元素组成（原子分数）

组成信息

化学式

Er2Be(GaCu4)3

2.00 · 11.1%

1.00 · 5.6%

3.00 · 16.7%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.2959

eV/atom

形成能

0.0859

eV/atom

校正后总能量

-70.3129

原始总能量

-70.3129

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.3743

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D12_97_spg166

分解产物

Er3Ga5Cu6 ErGaCu4 Be2Cu Cu

计算时间

2022-06-19 07:28:57.968670

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: agm004500318).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004500318
data_agm004500318
_cell_length_a     11.42157
_cell_length_b     11.42157
_cell_length_c     11.42157
_cell_angle_alpha  27.26645
_cell_angle_beta   27.26645
_cell_angle_gamma  27.26645
_cell_volume       275.92825
_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 0.64343 0.64343 0.64343 1.00000
  Er2 Er 0.35657 0.35657 0.35657 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.40330 0.40330 0.86802 1.00000
  Cu2 Cu 0.89041 0.89041 0.37716 1.00000
  Cu3 Cu 0.37716 0.89041 0.89041 1.00000
  Cu4 Cu 0.86802 0.40330 0.40330 1.00000
  Cu5 Cu 0.89041 0.37716 0.89041 1.00000
  Cu6 Cu 0.40330 0.86802 0.40330 1.00000
  Cu7 Cu 0.59670 0.59670 0.13198 1.00000
  Cu8 Cu 0.10959 0.10959 0.62284 1.00000
  Cu9 Cu 0.62284 0.10959 0.10959 1.00000
  Cu10 Cu 0.13198 0.59670 0.59670 1.00000
  Cu11 Cu 0.10959 0.62284 0.10959 1.00000
  Cu12 Cu 0.59670 0.13198 0.59670 1.00000

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