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Zr2Be12Cu5

Alexandria ALEX

Alex-ID: agm005678083 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Zr2Be12Cu5
Alex-ID
agm005678083
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
202.72
ų
晶胞参数 a
5.9155
Å
晶胞参数 b
5.9155
Å
晶胞参数 c
5.9155
Å
α 角
83.00
°
β 角
83.00
°
γ 角
83.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr2Be12Cu5
Zr
2.00 · 10.5%
Be
12.00 · 63.2%
Cu
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0474
eV/atom
形成能
-0.1522
eV/atom
校正后总能量
-85.5021
eV
原始总能量
-85.5021
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.3296
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_273_spg166

分解产物

Zr2Be16Cu Zr6Be15Cu8 Cu

计算时间

2023-06-23 01:36:55.904780

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: agm005678083).

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 agm005678083
data_agm005678083
_cell_length_a     5.91552
_cell_length_b     5.91552
_cell_length_c     5.91552
_cell_angle_alpha  82.99624
_cell_angle_beta   82.99625
_cell_angle_gamma  82.99624
_cell_volume       202.71863
_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
  Zr1 Zr 0.65549 0.65549 0.65549 1.00000
  Zr2 Zr 0.34451 0.34451 0.34451 1.00000
  Be1 Be 0.29303 0.70697 1.00000 1.00000
  Be2 Be 0.70697 1.00000 0.29303 1.00000
  Be3 Be 0.00000 0.29303 0.70697 1.00000
  Be4 Be 0.70697 0.29303 0.00000 1.00000
  Be5 Be 0.29303 0.00000 0.70697 1.00000
  Be6 Be 1.00000 0.70697 0.29303 1.00000
  Be7 Be 0.34502 0.34502 0.83455 1.00000
  Be8 Be 0.34502 0.83455 0.34502 1.00000
  Be9 Be 0.83455 0.34502 0.34502 1.00000
  Be10 Be 0.65498 0.16545 0.65498 1.00000
  Be11 Be 0.65498 0.65498 0.16545 1.00000
  Be12 Be 0.16545 0.65498 0.65498 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.89900 0.89900 0.89900 1.00000
  Cu5 Cu 0.10100 0.10100 0.10100 1.00000
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