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Ac6TeSe3S2

Alexandria ALEX

Alex-ID: agm004635591 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac6TeSe3S2
Alex-ID
agm004635591
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
376.57
ų
晶胞参数 a
7.7412
Å
晶胞参数 b
7.7412
Å
晶胞参数 c
7.7190
Å
α 角
99.69
°
β 角
99.69
°
γ 角
120.14
°

组成

元素组成（原子分数）
组成信息
化学式
Ac6TeSe3S2
Ac
6.00 · 50.0%
Te
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0267
eV/atom
形成能
-1.9375
eV/atom
校正后总能量
-69.7687
eV
原始总能量
-68.4418
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
6.1498
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Ac2SeS Ac2TeSe

计算时间

2022-06-29 22:08:53.635023

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: agm004635591).

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 agm004635591
data_agm004635591
_cell_length_a     7.74117
_cell_length_b     7.74117
_cell_length_c     7.71900
_cell_angle_alpha  99.69458
_cell_angle_beta   99.69458
_cell_angle_gamma  120.13765
_cell_volume       376.56612
_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
  Ac1 Ac 0.91790 0.56600 0.75226 1.00000
  Ac2 Ac 0.72989 0.72989 0.24372 1.00000
  Ac3 Ac 0.08210 0.43400 0.24774 1.00000
  Ac4 Ac 0.56600 0.91790 0.75226 1.00000
  Ac5 Ac 0.27011 0.27011 0.75628 1.00000
  Ac6 Ac 0.43400 0.08210 0.24774 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.15866 0.84134 0.50000 1.00000
  Se2 Se 0.84134 0.15866 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33262 0.66738 0.00000 1.00000
  S2 S 0.66738 0.33262 0.00000 1.00000
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