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TaTl2CuS5

Alexandria ALEX

Alex-ID: agm005157680 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TaTl2CuS5
Alex-ID
agm005157680
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
422.37
ų
晶胞参数 a
3.6574
Å
晶胞参数 b
9.1406
Å
晶胞参数 c
12.8949
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.54
°

组成

元素组成(原子分数)
组成信息
化学式
TaTl2CuS5
Ta
2.00 · 11.1%
Tl
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1005
eV/atom
形成能
-0.8582
eV/atom
校正后总能量
-98.2123
eV
原始总能量
-91.5776
eV

电子结构

间接带隙
0.1945
eV
直接带隙
0.1979
eV
费米能级态密度
0.7620
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

TaTl3S4 Tl2S5 Ta2Tl3Cu3S8 Ta2Tl4S11

计算时间

2023-01-19 13:53:25.059012

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: agm005157680).

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 agm005157680
data_agm005157680
_cell_length_a     3.65743
_cell_length_b     9.14056
_cell_length_c     12.89486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.54083
_cell_volume       422.37207
_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 0.77965 0.55930 0.52427 1.00000
  Ta2 Ta 0.22035 0.44070 0.02427 1.00000
  Tl1 Tl 0.90469 0.80937 0.80795 1.00000
  Tl2 Tl 0.10849 0.21699 0.65928 1.00000
  Tl3 Tl 0.09531 0.19063 0.30795 1.00000
  Tl4 Tl 0.89151 0.78301 0.15928 1.00000
  Cu1 Cu 0.61285 0.22570 0.93578 1.00000
  Cu2 Cu 0.38715 0.77430 0.43578 1.00000
  S1 S 0.36885 0.73769 0.01325 1.00000
  S2 S 0.73681 0.47362 0.89773 1.00000
  S3 S 0.54867 0.09734 0.78331 1.00000
  S4 S 0.26327 0.52655 0.66021 1.00000
  S5 S 0.90996 0.81992 0.54219 1.00000
  S6 S 0.63115 0.26231 0.51325 1.00000
  S7 S 0.26319 0.52638 0.39773 1.00000
  S8 S 0.45133 0.90266 0.28331 1.00000
  S9 S 0.73673 0.47345 0.16021 1.00000
  S10 S 0.09004 0.18008 0.04219 1.00000
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