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Ac2SmNpO8

Alexandria ALEX

Alex-ID: agm004907014 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Ac2SmNpO8
Alex-ID
agm004907014
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
184.30
ų
晶胞参数 a
4.1110
Å
晶胞参数 b
5.7829
Å
晶胞参数 c
7.7852
Å
α 角
90.00
°
β 角
90.00
°
γ 角
95.25
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2SmNpO8
Ac
2.00 · 16.7%
Sm
1.00 · 8.3%
Np
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0588
eV/atom
形成能
-3.5823
eV/atom
校正后总能量
-108.5338
eV
原始总能量
-102.9155
eV

电子结构

间接带隙
0.6251
eV
直接带隙
0.8654
eV
费米能级态密度
-0.1389
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_392_spg10

分解产物

Sm6NpO12 Ac6NpO12 AcO2 AcNpO5

计算时间

2023-01-09 06:23:01.775623

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: agm004907014).

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 agm004907014
data_agm004907014
_cell_length_a     4.11097
_cell_length_b     5.78291
_cell_length_c     7.78518
_cell_angle_alpha  89.99981
_cell_angle_beta   90.00081
_cell_angle_gamma  95.24956
_cell_volume       184.30389
_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 0.50000 0.50001 0.74773 1.00000
  Ac2 Ac 0.50000 0.49999 0.25227 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.04337 0.77969 0.21394 1.00000
  O2 O 0.57642 0.79637 1.00000 1.00000
  O3 O 0.95664 0.22031 0.21395 1.00000
  O4 O 0.95663 0.22031 0.78606 1.00000
  O5 O 0.42358 0.20363 0.00000 1.00000
  O6 O 0.04336 0.77969 0.78605 1.00000
  O7 O 0.51364 0.75526 0.50000 1.00000
  O8 O 0.48636 0.24474 0.50000 1.00000
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