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Pa2Be5Cu12

Alexandria ALEX

Alex-ID: agm005678090 · 空间群: R-3m (#166)

基础信息

化学式
Pa2Be5Cu12
Alex-ID
agm005678090
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
241.14
ų
晶胞参数 a
6.2589
Å
晶胞参数 b
6.2589
Å
晶胞参数 c
6.2589
Å
α 角
83.78
°
β 角
83.78
°
γ 角
83.78
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2Be5Cu12
Pa
2.00 · 10.5%
Be
5.00 · 26.3%
Cu
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0862
eV/atom
形成能
0.0286
eV/atom
校正后总能量
-87.0048
eV
原始总能量
-87.0048
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
13.2585
总磁矩
-0.0015
μB

其他信息

原型 ID

A2B5C12_0_spg166

分解产物

Be2Cu Pa PaCu5

计算时间

2023-06-23 01:57:26.819780

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: agm005678090).

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 agm005678090
data_agm005678090
_cell_length_a     6.25893
_cell_length_b     6.25893
_cell_length_c     6.25893
_cell_angle_alpha  83.77541
_cell_angle_beta   83.77540
_cell_angle_gamma  83.77540
_cell_volume       241.14391
_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 0.64242 0.64242 0.64242 1.00000
  Pa2 Pa 0.35758 0.35758 0.35758 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Be3 Be 0.50000 0.00000 0.00000 1.00000
  Be4 Be 0.90135 0.90135 0.90135 1.00000
  Be5 Be 0.09865 0.09865 0.09865 1.00000
  Cu1 Cu 0.28950 0.71050 0.00000 1.00000
  Cu2 Cu 0.71050 0.00000 0.28950 1.00000
  Cu3 Cu 1.00000 0.28950 0.71050 1.00000
  Cu4 Cu 0.71050 0.28950 1.00000 1.00000
  Cu5 Cu 0.28950 1.00000 0.71050 1.00000
  Cu6 Cu 0.00000 0.71050 0.28950 1.00000
  Cu7 Cu 0.33813 0.33813 0.87372 1.00000
  Cu8 Cu 0.33813 0.87372 0.33813 1.00000
  Cu9 Cu 0.87372 0.33813 0.33813 1.00000
  Cu10 Cu 0.66187 0.12628 0.66187 1.00000
  Cu11 Cu 0.66187 0.66187 0.12628 1.00000
  Cu12 Cu 0.12628 0.66187 0.66187 1.00000
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