Zn11(Co9B4)2

Alexandria ALEX

Alex-ID: agm008293795 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Zn11(Co9B4)2

Alex-ID

agm008293795

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

761.73

Å³

晶胞参数 a

16.7510

晶胞参数 b

16.7510

晶胞参数 c

2.7147

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Zn11(Co9B4)2

22.00 · 29.7%

36.00 · 48.6%

16.00 · 21.6%

能量与稳定性

凸包上方能量

0.0393

eV/atom

形成能

-0.1586

eV/atom

校正后总能量

-403.1506

原始总能量

-403.1506

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

38.0935

总磁矩

-0.0002

μB

其他信息

原型 ID

A8B11C18_1_spg127

分解产物

CoB Zn11Co2 Co

计算时间

2024-05-28 12:01:32.652654

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: agm008293795).

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 agm008293795
data_agm008293795
_cell_length_a     16.75100
_cell_length_b     16.75100
_cell_length_c     2.71467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       761.72516
_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
  Zn1 Zn 0.53148 0.68609 0.00000 1.00000
  Zn2 Zn 0.46852 0.31391 0.00000 1.00000
  Zn3 Zn 0.68609 0.46852 0.00000 1.00000
  Zn4 Zn 0.03148 0.81391 0.00000 1.00000
  Zn5 Zn 0.31391 0.53148 0.00000 1.00000
  Zn6 Zn 0.96852 0.18609 0.00000 1.00000
  Zn7 Zn 0.18609 0.03148 0.00000 1.00000
  Zn8 Zn 0.81391 0.96852 0.00000 1.00000
  Zn9 Zn 0.70754 0.20754 0.00000 1.00000
  Zn10 Zn 0.29246 0.79246 0.00000 1.00000
  Zn11 Zn 0.20754 0.29246 0.00000 1.00000
  Zn12 Zn 0.79246 0.70754 0.00000 1.00000
  Zn13 Zn 0.16730 0.66730 0.00000 1.00000
  Zn14 Zn 0.83270 0.33270 0.00000 1.00000
  Zn15 Zn 0.66730 0.83270 0.00000 1.00000
  Zn16 Zn 0.33270 0.16730 0.00000 1.00000
  Zn17 Zn 0.05211 0.55211 0.00000 1.00000
  Zn18 Zn 0.94789 0.44789 0.00000 1.00000
  Zn19 Zn 0.55211 0.94789 0.00000 1.00000
  Zn20 Zn 0.44789 0.05211 0.00000 1.00000
  Zn21 Zn 0.50000 0.50000 0.00000 1.00000
  Zn22 Zn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.75253 0.58593 0.50000 1.00000
  Co2 Co 0.24747 0.41407 0.50000 1.00000
  Co3 Co 0.58593 0.24747 0.50000 1.00000
  Co4 Co 0.25253 0.91407 0.50000 1.00000
  Co5 Co 0.41407 0.75253 0.50000 1.00000
  Co6 Co 0.74747 0.08593 0.50000 1.00000
  Co7 Co 0.08593 0.25253 0.50000 1.00000
  Co8 Co 0.91407 0.74747 0.50000 1.00000
  Co9 Co 0.54422 0.82129 0.50000 1.00000
  Co10 Co 0.45578 0.17871 0.50000 1.00000
  Co11 Co 0.82129 0.45578 0.50000 1.00000
  Co12 Co 0.04422 0.67871 0.50000 1.00000
  Co13 Co 0.17871 0.54422 0.50000 1.00000
  Co14 Co 0.95578 0.32129 0.50000 1.00000
  Co15 Co 0.32129 0.04422 0.50000 1.00000
  Co16 Co 0.67871 0.95578 0.50000 1.00000
  Co17 Co 0.59978 0.57021 0.50000 1.00000
  Co18 Co 0.40022 0.42979 0.50000 1.00000
  Co19 Co 0.57021 0.40022 0.50000 1.00000
  Co20 Co 0.09978 0.92979 0.50000 1.00000
  Co21 Co 0.42979 0.59978 0.50000 1.00000
  Co22 Co 0.90022 0.07021 0.50000 1.00000
  Co23 Co 0.07021 0.09978 0.50000 1.00000
  Co24 Co 0.92979 0.90022 0.50000 1.00000
  Co25 Co 0.58622 0.08622 0.50000 1.00000
  Co26 Co 0.41378 0.91378 0.50000 1.00000
  Co27 Co 0.08622 0.41378 0.50000 1.00000
  Co28 Co 0.91378 0.58622 0.50000 1.00000
  Co29 Co 0.66076 0.71076 0.50000 1.00000
  Co30 Co 0.33924 0.28924 0.50000 1.00000
  Co31 Co 0.71076 0.33924 0.50000 1.00000
  Co32 Co 0.16076 0.78924 0.50000 1.00000
  Co33 Co 0.28924 0.66076 0.50000 1.00000
  Co34 Co 0.83924 0.21076 0.50000 1.00000
  Co35 Co 0.21076 0.16076 0.50000 1.00000
  Co36 Co 0.78924 0.83924 0.50000 1.00000
  B1 B 0.66738 0.62464 0.00000 1.00000
  B2 B 0.33262 0.37536 0.00000 1.00000
  B3 B 0.62464 0.33262 0.00000 1.00000
  B4 B 0.16738 0.87536 0.00000 1.00000
  B5 B 0.37536 0.66738 0.00000 1.00000
  B6 B 0.83262 0.12464 0.00000 1.00000
  B7 B 0.12464 0.16738 0.00000 1.00000
  B8 B 0.87536 0.83262 0.00000 1.00000
  B9 B 0.83301 0.54187 0.00000 1.00000
  B10 B 0.16699 0.45813 0.00000 1.00000
  B11 B 0.54187 0.16699 0.00000 1.00000
  B12 B 0.33301 0.95813 0.00000 1.00000
  B13 B 0.45813 0.83301 0.00000 1.00000
  B14 B 0.66699 0.04187 0.00000 1.00000
  B15 B 0.04187 0.33301 0.00000 1.00000
  B16 B 0.95813 0.66699 0.00000 1.00000

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