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Hf2ZrCo3

Alexandria ALEX

Alex-ID: agm005679794 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Hf2ZrCo3
Alex-ID
agm005679794
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
189.34
ų
晶胞参数 a
3.1350
Å
晶胞参数 b
4.4744
Å
晶胞参数 c
13.4982
Å
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
Hf2ZrCo3
Hf
4.00 · 33.3%
Zr
2.00 · 16.7%
Co
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0461
eV/atom
形成能
-0.3428
eV/atom
校正后总能量
-103.7665
eV
原始总能量
-103.7665
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
12.8772
总磁矩
1.4666
μB

其他信息

原型 ID

AB2C3_855_spg65

分解产物

HfZr5Co6 HfCo

计算时间

2023-08-17 10:22:33.173922

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: agm005679794).

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 agm005679794
data_agm005679794
_cell_length_a     3.13502
_cell_length_b     4.47440
_cell_length_c     13.49818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.34373
_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
  Hf1 Hf 0.00028 0.00000 0.66695 1.00000
  Hf2 Hf 0.00028 0.00000 0.33305 1.00000
  Hf3 Hf 0.99972 0.50000 0.16695 1.00000
  Hf4 Hf 0.99972 0.50000 0.83305 1.00000
  Zr1 Zr 0.00098 0.50000 0.50000 1.00000
  Zr2 Zr 0.99902 0.00000 0.00000 1.00000
  Co1 Co 0.50002 0.50000 0.67171 1.00000
  Co2 Co 0.50120 0.00000 0.50000 1.00000
  Co3 Co 0.50002 0.50000 0.32829 1.00000
  Co4 Co 0.49998 0.00000 0.17171 1.00000
  Co5 Co 0.49880 0.50000 0.00000 1.00000
  Co6 Co 0.49998 0.00000 0.82829 1.00000
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