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Zr5Co2

Alexandria ALEX

Alex-ID: agm003288698 · 空间群: C2/c (#15)

基础信息

化学式
Zr5Co2
Alex-ID
agm003288698
元素数
2
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
278.58
ų
晶胞参数 a
5.8509
Å
晶胞参数 b
6.2870
Å
晶胞参数 c
8.1534
Å
α 角
95.29
°
β 角
111.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr5Co2
Zr
10.00 · 71.4%
Co
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0388
eV/atom
形成能
-0.1936
eV/atom
校正后总能量
-116.6866
eV
原始总能量
-116.6866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0305
eV
费米能级态密度
14.6190
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_160_spg15

分解产物

Zr3Co Zr7Co3

计算时间

2022-01-15 18:51:07.657829

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: agm003288698).

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 agm003288698
data_agm003288698
_cell_length_a     5.85092
_cell_length_b     6.28696
_cell_length_c     8.15344
_cell_angle_alpha  95.28676
_cell_angle_beta   111.02658
_cell_angle_gamma  90.00000
_cell_volume       278.58245
_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 0.19931 0.42464 0.19012 1.00000
  Zr2 Zr 0.00918 0.07536 0.80988 1.00000
  Zr3 Zr 0.20758 0.69417 0.56475 1.00000
  Zr4 Zr 0.64283 0.80583 0.43525 1.00000
  Zr5 Zr 0.79242 0.30583 0.43525 1.00000
  Zr6 Zr 0.35717 0.19417 0.56475 1.00000
  Zr7 Zr 0.99082 0.92464 0.19012 1.00000
  Zr8 Zr 0.80069 0.57536 0.80988 1.00000
  Zr9 Zr 0.57275 0.25000 0.00000 1.00000
  Zr10 Zr 0.42725 0.75000 1.00000 1.00000
  Co1 Co 0.19690 0.42749 0.78173 1.00000
  Co2 Co 0.41517 0.07251 0.21827 1.00000
  Co3 Co 0.80310 0.57251 0.21827 1.00000
  Co4 Co 0.58483 0.92749 0.78173 1.00000
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