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NaScSe2

Alexandria ALEX

Alex-ID: agm073569148 · 空间群: R-3m (#166)

基础信息

化学式
NaScSe2
Alex-ID
agm073569148
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
282.88
ų
晶胞参数 a
3.9348
Å
晶胞参数 b
3.9348
Å
晶胞参数 c
21.2210
Å
α 角
84.66
°
β 角
95.34
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
NaScSe2
Na
3.00 · 25.0%
Sc
3.00 · 25.0%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0104
eV/atom
形成能
-1.5731
eV/atom
校正后总能量
-62.7726
eV
原始总能量
-62.7726
eV

电子结构

间接带隙
1.2479
eV
直接带隙
1.9000
eV
费米能级态密度
-0.0008
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7614_spg166

分解产物

NaScSe2

计算时间

2025-01-05 18:42:29

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: agm073569148).

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 agm073569148
data_agm073569148
_cell_length_a     3.93484
_cell_length_b     3.93484
_cell_length_c     21.22097
_cell_angle_alpha  84.65975
_cell_angle_beta   95.34025
_cell_angle_gamma  120.00721
_cell_volume       282.87605
_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 0.75418 0.24582 0.30842 1.00000
  Na2 Na 0.97670 0.02330 0.97584 1.00000
  Na3 Na 0.19813 0.80187 0.64328 1.00000
  Sc1 Sc 0.58753 0.41247 0.81076 1.00000
  Sc2 Sc 0.47493 0.52507 0.47583 1.00000
  Sc3 Sc 0.36569 0.63431 0.14093 1.00000
  Se1 Se 0.27840 0.72160 0.88289 1.00000
  Se2 Se 0.11771 0.88229 0.40367 1.00000
  Se3 Se 0.05652 0.94348 0.21311 1.00000
  Se4 Se 0.89672 0.10328 0.73859 1.00000
  Se5 Se 0.83247 0.16753 0.54800 1.00000
  Se6 Se 0.67476 0.32524 0.06879 1.00000
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