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ZnCo21B6W

Alexandria ALEX

Alex-ID: agm009046550 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
ZnCo21B6W
Alex-ID
agm009046550
元素数
4
位点数
29
空间群
F-43m (#216)
晶系
cubic
体积
285.68
ų
晶胞参数 a
7.3926
Å
晶胞参数 b
7.3926
Å
晶胞参数 c
7.3926
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
ZnCo21B6W
Zn
1.00 · 3.4%
Co
21.00 · 72.4%
B
6.00 · 20.7%
W
1.00 · 3.4%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
-0.1707
eV/atom
校正后总能量
-208.8464
eV
原始总能量
-208.8464
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
34.7093
总磁矩
20.0006
μB

其他信息

原型 ID

ABC6D21_4_spg216

分解产物

Zn11Co2 Co21(B3W)2 CoB Co

计算时间

2024-11-14 02:52:58.921410

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: agm009046550).

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 agm009046550
data_agm009046550
_cell_length_a     7.39261
_cell_length_b     7.39261
_cell_length_c     7.39261
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       285.67875
_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 0.25000 0.25000 0.25000 1.00000
  Co1 Co 0.50074 0.83670 0.50074 1.00000
  Co2 Co 0.50074 0.50074 0.83670 1.00000
  Co3 Co 0.83670 0.50074 0.50074 1.00000
  Co4 Co 0.16182 0.50074 0.83670 1.00000
  Co5 Co 0.16182 0.83670 0.50074 1.00000
  Co6 Co 0.16182 0.50074 0.50074 1.00000
  Co7 Co 0.83670 0.50074 0.16182 1.00000
  Co8 Co 0.50074 0.50074 0.16182 1.00000
  Co9 Co 0.50074 0.83670 0.16182 1.00000
  Co10 Co 0.50074 0.16182 0.50074 1.00000
  Co11 Co 0.83670 0.16182 0.50074 1.00000
  Co12 Co 0.50074 0.16182 0.83670 1.00000
  Co13 Co 0.88212 0.88212 0.88212 1.00000
  Co14 Co 0.35365 0.88212 0.88212 1.00000
  Co15 Co 0.88212 0.88212 0.35365 1.00000
  Co16 Co 0.88212 0.35365 0.88212 1.00000
  Co17 Co 0.11731 0.11731 0.11731 1.00000
  Co18 Co 0.64808 0.11731 0.11731 1.00000
  Co19 Co 0.11731 0.11731 0.64808 1.00000
  Co20 Co 0.11731 0.64808 0.11731 1.00000
  Co21 Co 0.50000 0.50000 0.50000 1.00000
  B1 B 0.77573 0.22427 0.77573 1.00000
  B2 B 0.77573 0.77573 0.22427 1.00000
  B3 B 0.22427 0.77573 0.77573 1.00000
  B4 B 0.22427 0.77573 0.22427 1.00000
  B5 B 0.22427 0.22427 0.77573 1.00000
  B6 B 0.77573 0.22427 0.22427 1.00000
  W1 W 0.75000 0.75000 0.75000 1.00000
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