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ZrCo3

Alexandria ALEX

Alex-ID: agm005496295 · 空间群: I4/mmm (#139)

基础信息

化学式
ZrCo3
Alex-ID
agm005496295
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
105.94
ų
晶胞参数 a
8.0108
Å
晶胞参数 b
8.0108
Å
晶胞参数 c
8.0108
Å
α 角
152.98
°
β 角
152.98
°
γ 角
38.59
°

组成

元素组成(原子分数)
组成信息
化学式
ZrCo3
Zr
2.00 · 25.0%
Co
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1499
eV/atom
形成能
-0.0904
eV/atom
校正后总能量
-60.5622
eV
原始总能量
-60.5622
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
11.0769
总磁矩
5.5094
μB

其他信息

原型 ID

AB3_6_spg139

分解产物

Zr6Co23 ZrCo2

计算时间

2023-03-18 18:28:46.905011

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: agm005496295).

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 agm005496295
data_agm005496295
_cell_length_a     8.01084
_cell_length_b     8.01084
_cell_length_c     8.01084
_cell_angle_alpha  152.97780
_cell_angle_beta   152.97780
_cell_angle_gamma  38.58709
_cell_volume       105.94065
_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 0.37792 0.37792 0.00000 1.00000
  Zr2 Zr 0.62208 0.62208 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.12689 0.12689 0.00000 1.00000
  Co3 Co 0.87311 0.87311 0.00000 1.00000
  Co4 Co 0.75000 0.25000 0.50000 1.00000
  Co5 Co 0.25000 0.75000 0.50000 1.00000
  Co6 Co 0.00000 0.50000 0.50000 1.00000
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