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Np4Sn2Se5O4

Alexandria ALEX

Alex-ID: agm009604688 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Np4Sn2Se5O4
Alex-ID
agm009604688
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
331.11
ų
晶胞参数 a
11.5986
Å
晶胞参数 b
11.5986
Å
晶胞参数 c
7.6956
Å
α 角
80.56
°
β 角
80.56
°
γ 角
18.93
°

组成

元素组成（原子分数）
组成信息
化学式
Np4Sn2Se5O4
Np
4.00 · 26.7%
Sn
2.00 · 13.3%
Se
5.00 · 33.3%
O
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0708
eV/atom
形成能
-1.9042
eV/atom
校正后总能量
-125.6179
eV
原始总能量
-122.8088
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
31.2134
总磁矩
0.1658
μB

其他信息

原型 ID

A2B4C4D5_1_spg1

分解产物

Np4Se3O4 SnSe

计算时间

2024-03-31 16:24:16

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: agm009604688).

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 agm009604688
data_agm009604688
_cell_length_a     11.59856
_cell_length_b     11.59856
_cell_length_c     7.69557
_cell_angle_alpha  80.56475
_cell_angle_beta   80.56475
_cell_angle_gamma  18.92558
_cell_volume       331.10573
_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
  Np1 Np 0.69161 0.69161 0.91050 1.00000
  Np2 Np 0.69382 0.69382 0.40684 1.00000
  Np3 Np 0.30839 0.30839 0.08950 1.00000
  Np4 Np 0.30618 0.30618 0.59316 1.00000
  Sn1 Sn 0.99942 0.99942 0.27588 1.00000
  Sn2 Sn 0.00058 0.00058 0.72412 1.00000
  Se1 Se 0.87012 0.87012 0.80930 1.00000
  Se2 Se 0.86995 0.86995 0.31646 1.00000
  Se3 Se 0.12988 0.12988 0.19070 1.00000
  Se4 Se 0.13005 0.13005 0.68354 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
  O1 O 0.24898 0.24898 0.87655 1.00000
  O2 O 0.25030 0.25030 0.37457 1.00000
  O3 O 0.75102 0.75102 0.12345 1.00000
  O4 O 0.74970 0.74970 0.62543 1.00000
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