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Er2Be12Co5

Alexandria ALEX

Alex-ID: agm005680820 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Er2Be12Co5
Alex-ID
agm005680820
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
204.94
ų
晶胞参数 a
5.9327
Å
晶胞参数 b
5.9327
Å
晶胞参数 c
5.9327
Å
α 角
83.39
°
β 角
83.39
°
γ 角
83.39
°

组成

元素组成（原子分数）
组成信息
化学式
Er2Be12Co5
Er
2.00 · 10.5%
Be
12.00 · 63.2%
Co
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0574
eV/atom
形成能
-0.2195
eV/atom
校正后总能量
-93.6300
eV
原始总能量
-93.6300
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
12.2222
总磁矩
3.4062
μB

其他信息

原型 ID

A2B5C12_274_spg166

分解产物

ErBe13 Er5Co2 Be2Co

计算时间

2023-06-23 01:38:53.648825

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: agm005680820).

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 agm005680820
data_agm005680820
_cell_length_a     5.93267
_cell_length_b     5.93267
_cell_length_c     5.93267
_cell_angle_alpha  83.39091
_cell_angle_beta   83.39092
_cell_angle_gamma  83.39092
_cell_volume       204.94356
_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 0.66114 0.66114 0.66114 1.00000
  Er2 Er 0.33886 0.33886 0.33886 1.00000
  Be1 Be 0.27786 0.72214 0.00000 1.00000
  Be2 Be 0.72214 1.00000 0.27786 1.00000
  Be3 Be 0.00000 0.27786 0.72214 1.00000
  Be4 Be 0.72214 0.27786 1.00000 1.00000
  Be5 Be 0.27786 0.00000 0.72214 1.00000
  Be6 Be 1.00000 0.72214 0.27786 1.00000
  Be7 Be 0.33632 0.33632 0.85106 1.00000
  Be8 Be 0.33632 0.85106 0.33632 1.00000
  Be9 Be 0.85106 0.33632 0.33632 1.00000
  Be10 Be 0.66368 0.14894 0.66368 1.00000
  Be11 Be 0.66368 0.66368 0.14894 1.00000
  Be12 Be 0.14894 0.66368 0.66368 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Co4 Co 0.90208 0.90208 0.90208 1.00000
  Co5 Co 0.09792 0.09792 0.09792 1.00000
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