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Hf6TcOs5

Alexandria ALEX

Alex-ID: agm006116328 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Hf6TcOs5
Alex-ID
agm006116328
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
206.72
ų
晶胞参数 a
4.6015
Å
晶胞参数 b
6.5044
Å
晶胞参数 c
7.2798
Å
α 角
90.00
°
β 角
71.58
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf6TcOs5
Os
5.00 · 41.7%
Hf
6.00 · 50.0%
Tc
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6973
eV/atom
校正后总能量
-134.6033
eV
原始总能量
-134.6033
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
2.7188
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Hf6TcOs5

计算时间

2023-09-10 04:30:07.330765

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: agm006116328).

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 agm006116328
data_agm006116328
_cell_length_a     4.60154
_cell_length_b     6.50439
_cell_length_c     7.27975
_cell_angle_alpha  89.99952
_cell_angle_beta   71.57576
_cell_angle_gamma  89.99847
_cell_volume       206.71612
_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
  Os1 Os 0.66701 0.50000 0.66597 1.00000
  Os2 Os 0.33301 1.00000 0.33399 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
  Os4 Os 0.66699 0.00000 0.66601 1.00000
  Os5 Os 0.33299 0.50000 0.33403 1.00000
  Hf1 Hf 0.83400 0.75101 0.33200 1.00000
  Hf2 Hf 0.83400 0.24899 0.33200 1.00000
  Hf3 Hf 0.50000 0.24852 1.00000 1.00000
  Hf4 Hf 0.50000 0.75148 0.00000 1.00000
  Hf5 Hf 0.16600 0.75101 0.66800 1.00000
  Hf6 Hf 0.16600 0.24899 0.66800 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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