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TcPS2

Alexandria ALEX

Alex-ID: agm002124288 · 空间群: Cm (#8)

基础信息

化学式
TcPS2
Alex-ID
agm002124288
元素数
3
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
288.41
ų
晶胞参数 a
6.3692
Å
晶胞参数 b
3.1777
Å
晶胞参数 c
14.2743
Å
α 角
90.00
°
β 角
93.33
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TcPS2
Tc
4.00 · 25.0%
P
4.00 · 25.0%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2578
eV/atom
形成能
-0.5760
eV/atom
校正后总能量
-105.3388
eV
原始总能量
-100.0311
eV

电子结构

间接带隙
0.0720
eV
直接带隙
0.0720
eV
费米能级态密度
1.0501
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6390_spg8

分解产物

P4S7 TcP4 TcS2

计算时间

2021-11-12 23:41:07.814178

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: agm002124288).

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 agm002124288
data_agm002124288
_cell_length_a     6.36919
_cell_length_b     3.17767
_cell_length_c     14.27435
_cell_angle_alpha  90.00000
_cell_angle_beta   93.33393
_cell_angle_gamma  90.00000
_cell_volume       288.41212
_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
  Tc1 Tc 0.26864 0.00000 0.00800 1.00000
  Tc2 Tc 0.26864 0.50000 0.50800 1.00000
  Tc3 Tc 0.05190 0.00000 0.33312 1.00000
  Tc4 Tc 0.05190 0.50000 0.83312 1.00000
  P1 P 0.83606 0.00000 0.62854 1.00000
  P2 P 0.83606 0.50000 0.12854 1.00000
  P3 P 0.99184 0.00000 0.48816 1.00000
  P4 P 0.99184 0.50000 0.98816 1.00000
  S1 S 0.58676 0.00000 0.11134 1.00000
  S2 S 0.58676 0.50000 0.61134 1.00000
  S3 S 0.10322 0.00000 0.16354 1.00000
  S4 S 0.10322 0.50000 0.66354 1.00000
  S5 S 0.80243 0.00000 0.78913 1.00000
  S6 S 0.80243 0.50000 0.28913 1.00000
  S7 S 0.40186 0.00000 0.40137 1.00000
  S8 S 0.40186 0.50000 0.90137 1.00000
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