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NaAg2TeSe4

Alexandria ALEX

Alex-ID: agm004774101 · 空间群: Imma (#74)

基础信息

化学式
NaAg2TeSe4
Alex-ID
agm004774101
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
384.38
ų
晶胞参数 a
8.2739
Å
晶胞参数 b
8.2739
Å
晶胞参数 c
7.8749
Å
α 角
118.42
°
β 角
118.42
°
γ 角
94.22
°

组成

元素组成(原子分数)
组成信息
化学式
NaAg2TeSe4
Na
2.00 · 12.5%
Ag
4.00 · 25.0%
Te
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0725
eV/atom
形成能
-0.1937
eV/atom
校正后总能量
-51.3505
eV
原始总能量
-51.3505
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
10.0714
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_433_spg74

分解产物

NaTeSe2 AgSe2 Ag2Se

计算时间

2023-01-27 01:43:09.305505

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: agm004774101).

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 agm004774101
data_agm004774101
_cell_length_a     8.27394
_cell_length_b     8.27394
_cell_length_c     7.87491
_cell_angle_alpha  118.41621
_cell_angle_beta   118.41625
_cell_angle_gamma  94.21749
_cell_volume       384.38071
_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 0.00000 0.50000 0.00001 1.00000
  Na2 Na 1.00000 0.50000 0.49999 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.26573 0.79370 0.02968 1.00000
  Se2 Se 0.70630 0.23427 0.47032 1.00000
  Se3 Se 0.29370 0.76572 0.52968 1.00000
  Se4 Se 0.73428 0.20630 0.97032 1.00000
  Se5 Se 0.75999 0.73992 0.01128 1.00000
  Se6 Se 0.76007 0.74001 0.48872 1.00000
  Se7 Se 0.23992 0.26000 0.51128 1.00000
  Se8 Se 0.24000 0.26008 0.98872 1.00000
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