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Hf5Tc4Os

Alexandria ALEX

Alex-ID: agm003650488 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Hf5Tc4Os
Alex-ID
agm003650488
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
173.23
ų
晶胞参数 a
3.2590
Å
晶胞参数 b
3.2590
Å
晶胞参数 c
16.3106
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
Hf5Tc4Os
Hf
5.00 · 50.0%
Tc
4.00 · 40.0%
Os
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0157
eV/atom
形成能
-0.5269
eV/atom
校正后总能量
-107.7299
eV
原始总能量
-107.7299
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
8.7748
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_155_spg123

分解产物

Hf6Tc5Os Hf3Tc2Os

计算时间

2022-04-08 04:59:41.046483

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: agm003650488).

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 agm003650488
data_agm003650488
_cell_length_a     3.25896
_cell_length_b     3.25896
_cell_length_c     16.31059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.23220
_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 0.50000 0.50000 0.10034 1.00000
  Hf2 Hf 0.50000 0.50000 0.29960 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.70040 1.00000
  Hf5 Hf 0.50000 0.50000 0.89966 1.00000
  Tc1 Tc 0.00000 0.00000 0.19993 1.00000
  Tc2 Tc 0.00000 0.00000 0.40018 1.00000
  Tc3 Tc 0.00000 0.00000 0.59982 1.00000
  Tc4 Tc 0.00000 0.00000 0.80007 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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