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Na3SiSe4

Alexandria ALEX

Alex-ID: agm005259159 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Na3SiSe4
Alex-ID
agm005259159
元素数
3
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,754.22
ų
晶胞参数 a
17.2995
Å
晶胞参数 b
7.4000
Å
晶胞参数 c
13.8621
Å
α 角
81.31
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na3SiSe4
Na
24.00 · 37.5%
Si
8.00 · 12.5%
Se
32.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8704
eV/atom
校正后总能量
-242.4433
eV
原始总能量
-242.4433
eV

电子结构

间接带隙
1.7711
eV
直接带隙
1.8257
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_151_spg14

分解产物

Na3SiSe4

计算时间

2023-01-01 22:41:50.373677

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: agm005259159).

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 agm005259159
data_agm005259159
_cell_length_a     17.29945
_cell_length_b     7.40004
_cell_length_c     13.86209
_cell_angle_alpha  81.31202
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1754.21723
_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
  Na1 Na 0.94980 0.05224 0.28412 1.00000
  Na2 Na 0.44980 0.94776 0.21588 1.00000
  Na3 Na 0.05020 0.94776 0.71588 1.00000
  Na4 Na 0.55020 0.05224 0.78412 1.00000
  Na5 Na 0.67206 0.58406 0.76515 1.00000
  Na6 Na 0.17206 0.41594 0.73485 1.00000
  Na7 Na 0.32794 0.41594 0.23485 1.00000
  Na8 Na 0.82794 0.58406 0.26515 1.00000
  Na9 Na 0.70198 0.98703 0.28458 1.00000
  Na10 Na 0.20198 0.01297 0.21542 1.00000
  Na11 Na 0.29802 0.01297 0.71542 1.00000
  Na12 Na 0.79802 0.98703 0.78458 1.00000
  Na13 Na 0.61000 0.42113 0.02007 1.00000
  Na14 Na 0.11000 0.57887 0.47993 1.00000
  Na15 Na 0.39000 0.57887 0.97993 1.00000
  Na16 Na 0.89000 0.42113 0.52007 1.00000
  Na17 Na 0.67240 0.29459 0.50490 1.00000
  Na18 Na 0.93437 0.74888 0.00262 1.00000
  Na19 Na 0.56563 0.74888 0.50262 1.00000
  Na20 Na 0.06563 0.25112 0.99738 1.00000
  Na21 Na 0.82760 0.29459 0.00490 1.00000
  Na22 Na 0.32760 0.70541 0.49510 1.00000
  Na23 Na 0.17240 0.70541 0.99510 1.00000
  Na24 Na 0.43437 0.25112 0.49738 1.00000
  Si1 Si 0.02580 0.60282 0.23251 1.00000
  Si2 Si 0.52580 0.39718 0.26749 1.00000
  Si3 Si 0.97420 0.39718 0.76749 1.00000
  Si4 Si 0.47420 0.60282 0.73251 1.00000
  Si5 Si 0.77475 0.88341 0.52687 1.00000
  Si6 Si 0.27475 0.11659 0.97313 1.00000
  Si7 Si 0.22525 0.11659 0.47313 1.00000
  Si8 Si 0.72525 0.88341 0.02687 1.00000
  Se1 Se 0.96711 0.67510 0.36694 1.00000
  Se2 Se 0.11024 0.19933 0.38526 1.00000
  Se3 Se 0.38976 0.19933 0.88526 1.00000
  Se4 Se 0.88976 0.80067 0.61474 1.00000
  Se5 Se 0.06656 0.85255 0.12954 1.00000
  Se6 Se 0.56656 0.14745 0.37046 1.00000
  Se7 Se 0.93344 0.14745 0.87046 1.00000
  Se8 Se 0.43344 0.85255 0.62954 1.00000
  Se9 Se 0.73224 0.66469 0.44119 1.00000
  Se10 Se 0.23224 0.33531 0.05881 1.00000
  Se11 Se 0.26776 0.33531 0.55881 1.00000
  Se12 Se 0.76776 0.66469 0.94119 1.00000
  Se13 Se 0.14883 0.47900 0.28101 1.00000
  Se14 Se 0.64883 0.52100 0.21899 1.00000
  Se15 Se 0.85117 0.52100 0.71899 1.00000
  Se16 Se 0.35117 0.47900 0.78101 1.00000
  Se17 Se 0.61024 0.80067 0.11474 1.00000
  Se18 Se 0.46711 0.32490 0.13306 1.00000
  Se19 Se 0.03289 0.32490 0.63306 1.00000
  Se20 Se 0.53289 0.67510 0.86694 1.00000
  Se21 Se 0.81748 0.94382 0.13452 1.00000
  Se22 Se 0.31748 0.05618 0.36548 1.00000
  Se23 Se 0.18252 0.05618 0.86548 1.00000
  Se24 Se 0.68252 0.94382 0.63452 1.00000
  Se25 Se 0.81895 0.13337 0.42610 1.00000
  Se26 Se 0.31895 0.86663 0.07390 1.00000
  Se27 Se 0.18105 0.86663 0.57390 1.00000
  Se28 Se 0.68105 0.13337 0.92610 1.00000
  Se29 Se 0.45655 0.59501 0.34472 1.00000
  Se30 Se 0.95655 0.40499 0.15528 1.00000
  Se31 Se 0.54345 0.40499 0.65528 1.00000
  Se32 Se 0.04345 0.59501 0.84472 1.00000
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