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Hf4UTc5

Alexandria ALEX

Alex-ID: agm077963963 · 空间群: C2/m (#12)

基础信息

化学式
Hf4UTc5
Alex-ID
agm077963963
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
176.31
ų
晶胞参数 a
7.2911
Å
晶胞参数 b
7.2911
Å
晶胞参数 c
5.7206
Å
α 角
73.88
°
β 角
106.12
°
γ 角
142.67
°

组成

元素组成(原子分数)
组成信息
化学式
Hf4UTc5
Hf
4.00 · 40.0%
U
1.00 · 10.0%
Tc
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-0.4753
eV/atom
校正后总能量
-107.6853
eV
原始总能量
-107.6853
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
5.6376
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_70_spg2

分解产物

Hf5UTc6 U2Tc Tc

计算时间

2025-01-10 08:59:10

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: agm077963963).

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 agm077963963
data_agm077963963
_cell_length_a     7.29115
_cell_length_b     7.29115
_cell_length_c     5.72062
_cell_angle_alpha  73.88360
_cell_angle_beta   106.11640
_cell_angle_gamma  142.67235
_cell_volume       176.31260
_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 0.89719 0.10281 0.08458 1.00000
  Hf2 Hf 0.10281 0.89719 0.91542 1.00000
  Hf3 Hf 0.29679 0.70321 0.70013 1.00000
  Hf4 Hf 0.70321 0.29679 0.29987 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.90393 0.09607 0.59585 1.00000
  Tc2 Tc 0.09607 0.90393 0.40415 1.00000
  Tc3 Tc 0.30834 0.69166 0.21190 1.00000
  Tc4 Tc 0.69166 0.30834 0.78810 1.00000
  Tc5 Tc 0.50000 0.50000 0.00000 1.00000
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