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Ac3Sm5Se12

Alexandria ALEX

Alex-ID: agm001824366 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Ac3Sm5Se12
Alex-ID
agm001824366
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,692.44
ų
晶胞参数 a
15.1794
Å
晶胞参数 b
15.1794
Å
晶胞参数 c
15.1794
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Sm5Se12
Ac
12.00 · 15.0%
Sm
20.00 · 25.0%
Se
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1389
eV/atom
形成能
-1.8104
eV/atom
校正后总能量
-456.1504
eV
原始总能量
-456.1504
eV

电子结构

间接带隙
2.1502
eV
直接带隙
2.1502
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Ac(SmSe2)3 AcSmSe3

计算时间

2022-05-12 15:12:47.725573

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: agm001824366).

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 agm001824366
data_agm001824366
_cell_length_a     15.17944
_cell_length_b     15.17944
_cell_length_c     15.17944
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2692.43834
_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 0.75000 0.37500 0.12500 1.00000
  Ac2 Ac 0.87500 0.75000 0.12500 1.00000
  Ac3 Ac 0.37500 0.75000 0.62500 1.00000
  Ac4 Ac 0.25000 0.12500 0.37500 1.00000
  Ac5 Ac 0.87500 0.12500 0.25000 1.00000
  Ac6 Ac 0.37500 0.62500 0.25000 1.00000
  Ac7 Ac 0.62500 0.37500 0.75000 1.00000
  Ac8 Ac 0.12500 0.87500 0.75000 1.00000
  Ac9 Ac 0.75000 0.87500 0.62500 1.00000
  Ac10 Ac 0.62500 0.25000 0.37500 1.00000
  Ac11 Ac 0.12500 0.25000 0.87500 1.00000
  Ac12 Ac 0.25000 0.62500 0.87500 1.00000
  Sm1 Sm 0.12500 0.37500 0.25000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.37500 0.25000 0.12500 1.00000
  Sm5 Sm 0.50000 0.00000 0.50000 1.00000
  Sm6 Sm 0.50000 0.50000 0.00000 1.00000
  Sm7 Sm 0.12500 0.75000 0.37500 1.00000
  Sm8 Sm 0.75000 0.12500 0.87500 1.00000
  Sm9 Sm 0.75000 0.62500 0.37500 1.00000
  Sm10 Sm 0.37500 0.12500 0.75000 1.00000
  Sm11 Sm 0.62500 0.87500 0.25000 1.00000
  Sm12 Sm 0.50000 0.50000 0.50000 1.00000
  Sm13 Sm 0.50000 0.00000 0.00000 1.00000
  Sm14 Sm 0.00000 0.00000 0.50000 1.00000
  Sm15 Sm 0.25000 0.37500 0.62500 1.00000
  Sm16 Sm 0.25000 0.87500 0.12500 1.00000
  Sm17 Sm 0.00000 0.50000 0.50000 1.00000
  Sm18 Sm 0.87500 0.25000 0.62500 1.00000
  Sm19 Sm 0.62500 0.75000 0.87500 1.00000
  Sm20 Sm 0.87500 0.62500 0.75000 1.00000
  Se1 Se 0.71845 0.12926 0.04417 1.00000
  Se2 Se 0.32572 0.54417 0.41491 1.00000
  Se3 Se 0.95583 0.37074 0.28155 1.00000
  Se4 Se 0.54417 0.21845 0.12926 1.00000
  Se5 Se 0.58919 0.71845 0.67428 1.00000
  Se6 Se 0.95583 0.58509 0.17428 1.00000
  Se7 Se 0.32572 0.78155 0.41081 1.00000
  Se8 Se 0.08509 0.91081 0.12926 1.00000
  Se9 Se 0.58509 0.95583 0.67428 1.00000
  Se10 Se 0.71845 0.58919 0.17428 1.00000
  Se11 Se 0.78155 0.45583 0.37074 1.00000
  Se12 Se 0.82572 0.91491 0.04417 1.00000
  Se13 Se 0.12926 0.71845 0.54417 1.00000
  Se14 Se 0.37074 0.41491 0.08919 1.00000
  Se15 Se 0.08919 0.91491 0.37074 1.00000
  Se16 Se 0.41081 0.12926 0.58509 1.00000
  Se17 Se 0.08919 0.17428 0.21845 1.00000
  Se18 Se 0.45583 0.67428 0.08509 1.00000
  Se19 Se 0.82572 0.91081 0.28155 1.00000
  Se20 Se 0.12926 0.41081 0.08509 1.00000
  Se21 Se 0.37074 0.95583 0.78155 1.00000
  Se22 Se 0.58509 0.62926 0.41081 1.00000
  Se23 Se 0.91491 0.82572 0.54417 1.00000
  Se24 Se 0.78155 0.32572 0.91081 1.00000
  Se25 Se 0.41491 0.37074 0.58919 1.00000
  Se26 Se 0.08509 0.17428 0.45583 1.00000
  Se27 Se 0.21845 0.67428 0.08919 1.00000
  Se28 Se 0.17428 0.08919 0.71845 1.00000
  Se29 Se 0.62926 0.04417 0.21845 1.00000
  Se30 Se 0.87074 0.58919 0.91491 1.00000
  Se31 Se 0.54417 0.32572 0.91491 1.00000
  Se32 Se 0.58919 0.87074 0.41491 1.00000
  Se33 Se 0.91081 0.82572 0.78155 1.00000
  Se34 Se 0.91081 0.08509 0.62926 1.00000
  Se35 Se 0.87074 0.28155 0.45583 1.00000
  Se36 Se 0.17428 0.08509 0.95583 1.00000
  Se37 Se 0.62926 0.58509 0.91081 1.00000
  Se38 Se 0.41491 0.04417 0.32572 1.00000
  Se39 Se 0.28155 0.41081 0.82572 1.00000
  Se40 Se 0.21845 0.54417 0.62926 1.00000
  Se41 Se 0.91491 0.08919 0.87074 1.00000
  Se42 Se 0.67428 0.21845 0.58919 1.00000
  Se43 Se 0.45583 0.78155 0.87074 1.00000
  Se44 Se 0.04417 0.41491 0.82572 1.00000
  Se45 Se 0.41081 0.28155 0.32572 1.00000
  Se46 Se 0.04417 0.62926 0.71845 1.00000
  Se47 Se 0.67428 0.45583 0.58509 1.00000
  Se48 Se 0.28155 0.87074 0.95583 1.00000
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