Hf3TcB7

Alexandria ALEX

Alex-ID: agm005996904 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Hf3TcB7

Alex-ID

agm005996904

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

225.28

Å³

晶胞参数 a

3.3695

晶胞参数 b

7.6007

晶胞参数 c

9.0210

α 角

90.00

β 角

90.00

γ 角

102.81

组成

元素组成（原子分数）

组成信息

化学式

Hf3TcB7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0871

eV/atom

形成能

-0.8198

eV/atom

校正后总能量

-191.9725

原始总能量

-191.9725

电子结构

间接带隙

0.0000

直接带隙

0.0128

费米能级态密度

4.7263

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_38_spg63

分解产物

Tc7B3 TcB2 HfB2

计算时间

2023-08-11 13:42:53.438689

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: agm005996904).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005996904
data_agm005996904
_cell_length_a     3.36949
_cell_length_b     7.60065
_cell_length_c     9.02101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.80643
_cell_volume       225.28410
_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 0.10788 0.21575 0.44631 1.00000
  Hf2 Hf 0.89212 0.78425 0.55369 1.00000
  Hf3 Hf 0.24768 0.49536 0.75000 1.00000
  Hf4 Hf 0.75232 0.50464 0.25000 1.00000
  Hf5 Hf 0.10788 0.21575 0.05369 1.00000
  Hf6 Hf 0.89212 0.78425 0.94631 1.00000
  Tc1 Tc 0.95291 0.90583 0.25000 1.00000
  Tc2 Tc 0.04709 0.09417 0.75000 1.00000
  B1 B 0.43920 0.87840 0.75000 1.00000
  B2 B 0.56080 0.12160 0.25000 1.00000
  B3 B 0.48442 0.96885 0.40749 1.00000
  B4 B 0.51558 0.03115 0.59251 1.00000
  B5 B 0.51558 0.03115 0.90749 1.00000
  B6 B 0.48442 0.96885 0.09251 1.00000
  B7 B 0.36599 0.73198 0.34866 1.00000
  B8 B 0.63401 0.26802 0.65134 1.00000
  B9 B 0.27279 0.54558 0.46652 1.00000
  B10 B 0.72721 0.45442 0.53348 1.00000
  B11 B 0.72721 0.45442 0.96652 1.00000
  B12 B 0.27279 0.54558 0.03348 1.00000
  B13 B 0.36599 0.73198 0.15134 1.00000
  B14 B 0.63401 0.26802 0.84866 1.00000

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