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BeZnCdCuIr

Alexandria ALEX

Alex-ID: agm002036639 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
BeZnCdCuIr
Alex-ID
agm002036639
元素数
5
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
140.27
ų
晶胞参数 a
6.7596
Å
晶胞参数 b
3.0136
Å
晶胞参数 c
9.0568
Å
α 角
90.00
°
β 角
130.51
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BeZnCdCuIr
Be
2.00 · 20.0%
Zn
2.00 · 20.0%
Ir
2.00 · 20.0%
Cu
2.00 · 20.0%
Cd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2504
eV/atom
形成能
-0.0196
eV/atom
校正后总能量
-38.0935
eV
原始总能量
-38.0935
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0208
eV
费米能级态密度
3.3272
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE_10_spg8

分解产物

Zn4CuIr Be3CuIr2 Be6ZnIr5 Cd Cu

计算时间

2021-09-28 21:59:08

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: agm002036639).

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 agm002036639
data_agm002036639
_cell_length_a     6.75959
_cell_length_b     3.01360
_cell_length_c     9.05685
_cell_angle_alpha  90.00000
_cell_angle_beta   130.51025
_cell_angle_gamma  90.00000
_cell_volume       140.26936
_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
  Be1 Be 0.50769 0.00000 0.05689 1.00000
  Be2 Be 0.50769 0.50000 0.55689 1.00000
  Zn1 Zn 0.23747 0.00000 0.26761 1.00000
  Zn2 Zn 0.23747 0.50000 0.76761 1.00000
  Ir1 Ir 0.54630 0.00000 0.76704 1.00000
  Ir2 Ir 0.54630 0.50000 0.26704 1.00000
  Cu1 Cu 0.79774 0.00000 0.59375 1.00000
  Cu2 Cu 0.79774 0.50000 0.09375 1.00000
  Cd1 Cd 0.00629 0.00000 0.42079 1.00000
  Cd2 Cd 0.00629 0.50000 0.92079 1.00000
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