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HfZr2Os

Alexandria ALEX

Alex-ID: agm005778474 · 空间群: I4/mmm (#139)

基础信息

化学式
HfZr2Os
Alex-ID
agm005778474
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
160.64
ų
晶胞参数 a
4.6313
Å
晶胞参数 b
4.6313
Å
晶胞参数 c
8.1761
Å
α 角
106.48
°
β 角
106.48
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
HfZr2Os
Hf
2.00 · 25.0%
Zr
4.00 · 50.0%
Os
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0645
eV/atom
形成能
-0.2856
eV/atom
校正后总能量
-78.8438
eV
原始总能量
-78.8438
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
6.3015
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_52_spg139

分解产物

Zr HfOs

计算时间

2023-07-14 18:20:31.235085

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: agm005778474).

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 agm005778474
data_agm005778474
_cell_length_a     4.63131
_cell_length_b     4.63131
_cell_length_c     8.17608
_cell_angle_alpha  106.47971
_cell_angle_beta   106.47972
_cell_angle_gamma  89.99093
_cell_volume       160.64063
_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 0.35666 0.35666 0.21337 1.00000
  Hf2 Hf 0.64334 0.64334 0.78663 1.00000
  Zr1 Zr 0.86032 0.86032 0.22067 1.00000
  Zr2 Zr 0.13968 0.13968 0.77933 1.00000
  Zr3 Zr 0.50000 0.00000 0.50000 1.00000
  Zr4 Zr 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.24999 0.75001 1.00000 1.00000
  Os2 Os 0.75001 0.24999 0.00000 1.00000
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