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TaTl2GaS5

Alexandria ALEX

Alex-ID: agm005158734 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TaTl2GaS5
Alex-ID
agm005158734
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
465.31
ų
晶胞参数 a
3.6307
Å
晶胞参数 b
9.1471
Å
晶胞参数 c
14.2957
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.45
°

组成

元素组成(原子分数)
组成信息
化学式
TaTl2GaS5
Ta
2.00 · 11.1%
Tl
4.00 · 22.2%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0417
eV/atom
形成能
-1.0554
eV/atom
校正后总能量
-99.5002
eV
原始总能量
-92.8656
eV

电子结构

间接带隙
0.5762
eV
直接带隙
0.5762
eV
费米能级态密度
-0.1590
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

TaTl3S4 Tl3Ga7S12 TaS2 TaS3

计算时间

2023-01-19 13:53:45.746679

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: agm005158734).

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 agm005158734
data_agm005158734
_cell_length_a     3.63066
_cell_length_b     9.14706
_cell_length_c     14.29566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.44693
_cell_volume       465.31292
_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
  Ta1 Ta 0.78075 0.56149 0.52467 1.00000
  Ta2 Ta 0.21925 0.43851 0.02467 1.00000
  Tl1 Tl 0.86955 0.73909 0.81552 1.00000
  Tl2 Tl 0.09879 0.19758 0.67876 1.00000
  Tl3 Tl 0.13045 0.26091 0.31552 1.00000
  Tl4 Tl 0.90121 0.80242 0.17876 1.00000
  Ga1 Ga 0.56112 0.12225 0.93370 1.00000
  Ga2 Ga 0.43888 0.87775 0.43370 1.00000
  S1 S 0.34212 0.68423 0.99891 1.00000
  S2 S 0.69172 0.38345 0.90309 1.00000
  S3 S 0.50121 0.00243 0.79778 1.00000
  S4 S 0.28952 0.57904 0.63813 1.00000
  S5 S 0.94126 0.88252 0.53341 1.00000
  S6 S 0.65788 0.31577 0.49891 1.00000
  S7 S 0.30828 0.61655 0.40309 1.00000
  S8 S 0.49879 0.99757 0.29778 1.00000
  S9 S 0.71048 0.42096 0.13813 1.00000
  S10 S 0.05874 0.11748 0.03341 1.00000
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