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HoPa5Tc6

Alexandria ALEX

Alex-ID: agm006116493 · 空间群: Cmmm (#65)

基础信息

化学式
HoPa5Tc6
Alex-ID
agm006116493
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
245.06
ų
晶胞参数 a
4.7255
Å
晶胞参数 b
6.9122
Å
晶胞参数 c
7.8606
Å
α 角
90.05
°
β 角
107.36
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
HoPa5Tc6
Pa
5.00 · 41.7%
Ho
1.00 · 8.3%
Tc
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1002
eV/atom
形成能
-0.1876
eV/atom
校正后总能量
-116.5188
eV
原始总能量
-116.5188
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
12.2864
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Ho2PaTc2 PaTc HoTc2

计算时间

2023-09-10 08:14:21.248958

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: agm006116493).

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 agm006116493
data_agm006116493
_cell_length_a     4.72553
_cell_length_b     6.91218
_cell_length_c     7.86060
_cell_angle_alpha  90.04768
_cell_angle_beta   107.36045
_cell_angle_gamma  90.01384
_cell_volume       245.06033
_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
  Pa1 Pa 0.66471 0.49994 0.32815 1.00000
  Pa2 Pa 0.33546 0.00000 0.67186 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Pa4 Pa 0.66454 1.00000 0.32814 1.00000
  Pa5 Pa 0.33529 0.50006 0.67185 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.82328 0.75209 0.64704 1.00000
  Tc2 Tc 0.82336 0.24784 0.64720 1.00000
  Tc3 Tc 0.50002 0.27603 0.99990 1.00000
  Tc4 Tc 0.49998 0.72397 0.00010 1.00000
  Tc5 Tc 0.17664 0.75216 0.35280 1.00000
  Tc6 Tc 0.17672 0.24791 0.35296 1.00000
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