导航

HEAS Data Platform · 材料科学计算数据库

AcPu(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787699 · 空间群: I222 (#23)

基础信息

化学式
AcPu(CuSe2)2
Alex-ID
agm004787699
元素数
4
位点数
8
空间群
I222 (#23)
晶系
orthorhombic
体积
199.01
ų
晶胞参数 a
6.9305
Å
晶胞参数 b
6.3928
Å
晶胞参数 c
6.3928
Å
α 角
68.63
°
β 角
57.18
°
γ 角
57.18
°

组成

元素组成(原子分数)
组成信息
化学式
AcPu(CuSe2)2
Ac
1.00 · 12.5%
Pu
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1676
eV/atom
形成能
-0.9853
eV/atom
校正后总能量
-48.6054
eV
原始总能量
-48.6054
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
11.2325
总磁矩
5.0970
μB

其他信息

原型 ID

ABC2D4_368_spg23

分解产物

AcSe2 PuSe2 Cu

计算时间

2022-07-13 14:31:41.239498

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: agm004787699).

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 agm004787699
data_agm004787699
_cell_length_a     6.93053
_cell_length_b     6.39281
_cell_length_c     6.39281
_cell_angle_alpha  68.62975
_cell_angle_beta   57.17628
_cell_angle_gamma  57.17628
_cell_volume       199.01391
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.16422 0.33578 0.33578 1.00000
  Cu2 Cu 0.83578 0.66422 0.66422 1.00000
  Se1 Se 0.45984 0.06586 0.50423 1.00000
  Se2 Se 0.02993 0.93414 0.49577 1.00000
  Se3 Se 0.97007 0.50423 0.06586 1.00000
  Se4 Se 0.54016 0.49577 0.93414 1.00000
获取直接链接