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Sr8NpAg4

Alexandria ALEX

Alex-ID: agm098075686 · 空间群: Pm (#6)

基础信息

化学式
Sr8NpAg4
Alex-ID
agm098075686
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
525.16
ų
晶胞参数 a
4.3740
Å
晶胞参数 b
10.6292
Å
晶胞参数 c
11.5734
Å
α 角
77.42
°
β 角
89.96
°
γ 角
90.04
°

组成

元素组成(原子分数)
组成信息
化学式
Sr8NpAg4
Sr
8.00 · 61.5%
Np
1.00 · 7.7%
Ag
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.2549
eV/atom
形成能
0.0501
eV/atom
校正后总能量
-37.2106
eV
原始总能量
-37.2106
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
21.6369
总磁矩
6.1225
μB

其他信息

原型 ID

AB4C8_1504_spg8

分解产物

Sr3Ag2 Sr7Ag3 Np

计算时间

2025-06-19 06:35:08

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: agm098075686).

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 agm098075686
data_agm098075686
_cell_length_a     4.37400
_cell_length_b     10.62922
_cell_length_c     11.57338
_cell_angle_alpha  77.42298
_cell_angle_beta   89.95572
_cell_angle_gamma  90.03762
_cell_volume       525.16100
_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
  Sr1 Sr 0.11570 0.32442 0.13915 1.00000
  Sr2 Sr 0.61501 0.66826 0.14510 1.00000
  Sr3 Sr 0.12028 0.60488 0.53064 1.00000
  Sr4 Sr 0.11625 0.16371 0.73849 1.00000
  Sr5 Sr 0.11279 0.92955 0.27771 1.00000
  Sr6 Sr 0.61342 0.15615 0.44271 1.00000
  Sr7 Sr 0.61635 0.43949 0.84943 1.00000
  Sr8 Sr 0.61403 0.82858 0.77386 1.00000
  Np1 Np 0.61408 0.07478 0.02103 1.00000
  Ag1 Ag 0.11426 0.88209 0.98469 1.00000
  Ag2 Ag 0.11561 0.61990 0.94490 1.00000
  Ag3 Ag 0.61925 0.37603 0.59264 1.00000
  Ag4 Ag 0.11298 0.93217 0.55964 1.00000
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