导航

HEAS Data Platform · 材料科学计算数据库

NaSnSeCl

Alexandria ALEX

Alex-ID: agm005181072 · 空间群: R3m (#160)

基础信息

化学式
NaSnSeCl
Alex-ID
agm005181072
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
112.99
ų
晶胞参数 a
4.1227
Å
晶胞参数 b
4.1235
Å
晶胞参数 c
8.0346
Å
α 角
90.00
°
β 角
104.84
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaSnSeCl
Na
1.00 · 25.0%
Sn
1.00 · 25.0%
Se
1.00 · 25.0%
Cl
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.1226
eV/atom
形成能
-1.1458
eV/atom
校正后总能量
-14.6496
eV
原始总能量
-14.6496
eV

电子结构

间接带隙
1.4700
eV
直接带隙
1.7116
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_778_spg160

分解产物

SnSe NaCl

计算时间

2022-07-10 14:37:06.886352

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: agm005181072).

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 agm005181072
data_agm005181072
_cell_length_a     4.12267
_cell_length_b     4.12351
_cell_length_c     8.03461
_cell_angle_alpha  90.00293
_cell_angle_beta   104.84250
_cell_angle_gamma  120.00370
_cell_volume       112.98938
_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 0.44973 0.12311 0.58701 1.00000
  Sn1 Sn 0.11795 0.95667 0.09131 1.00000
  Se1 Se 0.31633 0.55591 0.88820 1.00000
  Cl1 Cl 0.99389 0.39511 0.40314 1.00000
获取直接链接