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Pa3BeTc5

Alexandria ALEX

Alex-ID: agm072807672 · 空间群: C2/m (#12)

基础信息

化学式
Pa3BeTc5
Alex-ID
agm072807672
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
166.09
ų
晶胞参数 a
6.6526
Å
晶胞参数 b
6.6526
Å
晶胞参数 c
4.8967
Å
α 角
75.33
°
β 角
75.33
°
γ 角
118.22
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3BeTc5
Pa
3.00 · 33.3%
Be
1.00 · 11.1%
Tc
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1775
eV/atom
形成能
-0.1077
eV/atom
校正后总能量
-85.0212
eV
原始总能量
-85.0212
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
9.7453
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1179_spg12

分解产物

BeTc2 PaTc

计算时间

2024-09-23 15:24:42.372586

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: agm072807672).

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 agm072807672
data_agm072807672
_cell_length_a     6.65255
_cell_length_b     6.65255
_cell_length_c     4.89667
_cell_angle_alpha  75.32881
_cell_angle_beta   75.32881
_cell_angle_gamma  118.22277
_cell_volume       166.09055
_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 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.57621 0.84374 0.46303 1.00000
  Tc3 Tc 0.42379 0.15626 0.53697 1.00000
  Tc4 Tc 0.84374 0.57621 0.46303 1.00000
  Tc5 Tc 0.15626 0.42379 0.53697 1.00000
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