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Er6CuBi

Alexandria ALEX

Alex-ID: agm003765992 · 空间群: R-3 (#148)

基础信息

化学式
Er6CuBi
Alex-ID
agm003765992
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
256.16
ų
晶胞参数 a
6.8132
Å
晶胞参数 b
6.8616
Å
晶胞参数 c
7.4333
Å
α 角
62.83
°
β 角
63.09
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
Er6CuBi
Er
6.00 · 75.0%
Cu
1.00 · 12.5%
Bi
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.3329
eV/atom
形成能
0.0535
eV/atom
校正后总能量
-34.9903
eV
原始总能量
-34.9903
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0221
eV
费米能级态密度
13.3273
总磁矩
-0.0321
μB

其他信息

原型 ID

ABC6_206_spg148

分解产物

Er5Cu2Bi Er5Bi3 Er

计算时间

2022-04-20 01:17:04.246593

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: agm003765992).

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 agm003765992
data_agm003765992
_cell_length_a     6.81323
_cell_length_b     6.86157
_cell_length_c     7.43330
_cell_angle_alpha  62.83334
_cell_angle_beta   63.08654
_cell_angle_gamma  60.00873
_cell_volume       256.16244
_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 0.03503 0.42379 0.76639 1.00000
  Er2 Er 0.77419 0.03203 0.76508 1.00000
  Er3 Er 0.57583 0.22443 0.23451 1.00000
  Er4 Er 0.22581 0.96797 0.23492 1.00000
  Er5 Er 0.96497 0.57621 0.23361 1.00000
  Er6 Er 0.42417 0.77557 0.76549 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
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