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Ga2Te5S12

Alexandria ALEX

Alex-ID: agm005648678 · 空间群: P-1 (#2)

基础信息

化学式
Ga2Te5S12
Alex-ID
agm005648678
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
636.94
ų
晶胞参数 a
5.9047
Å
晶胞参数 b
16.1491
Å
晶胞参数 c
19.7782
Å
α 角
20.62
°
β 角
83.99
°
γ 角
79.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2Te5S12
Ga
2.00 · 10.5%
Te
5.00 · 26.3%
S
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1617
eV/atom
形成能
-0.3796
eV/atom
校正后总能量
-78.5088
eV
原始总能量
-70.5473
eV

电子结构

间接带隙
0.0630
eV
直接带隙
0.1106
eV
费米能级态密度
1.5398
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_503_spg2

分解产物

TeS2 Ga2TeS4

计算时间

2023-06-26 16:35:10.332753

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: agm005648678).

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 agm005648678
data_agm005648678
_cell_length_a     5.90470
_cell_length_b     16.14907
_cell_length_c     19.77825
_cell_angle_alpha  20.62233
_cell_angle_beta   83.99365
_cell_angle_gamma  78.99835
_cell_volume       636.94238
_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
  Ga1 Ga 0.78825 0.95504 0.03247 1.00000
  Ga2 Ga 0.21175 0.04496 0.96753 1.00000
  Te1 Te 0.73555 0.63519 0.44433 1.00000
  Te2 Te 0.60815 0.14302 0.29731 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Te4 Te 0.39185 0.85698 0.70269 1.00000
  Te5 Te 0.26445 0.36481 0.55567 1.00000
  S1 S 0.87777 0.18233 0.61767 1.00000
  S2 S 0.43917 0.80262 0.41903 1.00000
  S3 S 0.99706 0.48342 0.65563 1.00000
  S4 S 0.23010 0.10528 0.36671 1.00000
  S5 S 0.61466 0.49784 0.08642 1.00000
  S6 S 0.51633 0.00416 0.91104 1.00000
  S7 S 0.48367 0.99584 0.08896 1.00000
  S8 S 0.76990 0.89472 0.63329 1.00000
  S9 S 0.38534 0.50216 0.91358 1.00000
  S10 S 0.56083 0.19738 0.58097 1.00000
  S11 S 0.00294 0.51658 0.34437 1.00000
  S12 S 0.12223 0.81767 0.38233 1.00000
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