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CsTc2AsS

Alexandria ALEX

Alex-ID: agm005010467 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CsTc2AsS
Alex-ID
agm005010467
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
249.85
ų
晶胞参数 a
3.9943
Å
晶胞参数 b
8.2621
Å
晶胞参数 c
7.7921
Å
α 角
103.68
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsTc2AsS
Cs
2.00 · 20.0%
Tc
4.00 · 40.0%
As
2.00 · 20.0%
S
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1669
eV/atom
形成能
-0.5024
eV/atom
校正后总能量
-65.7548
eV
原始总能量
-64.4279
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0481
eV
费米能级态密度
6.3053
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1748_spg11

分解产物

Tc2As3 Cs5Tc3S7 Cs2S Tc

计算时间

2022-08-05 01:52:07.757017

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: agm005010467).

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 agm005010467
data_agm005010467
_cell_length_a     3.99425
_cell_length_b     8.26209
_cell_length_c     7.79211
_cell_angle_alpha  103.67827
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.85330
_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
  Cs1 Cs 0.25000 0.05019 0.74378 1.00000
  Cs2 Cs 0.75000 0.94981 0.25622 1.00000
  Tc1 Tc 0.75000 0.50239 0.37671 1.00000
  Tc2 Tc 0.25000 0.49761 0.62329 1.00000
  Tc3 Tc 0.75000 0.50269 0.87615 1.00000
  Tc4 Tc 0.25000 0.49731 0.12385 1.00000
  As1 As 0.25000 0.69502 0.92283 1.00000
  As2 As 0.75000 0.30498 0.07717 1.00000
  S1 S 0.25000 0.66275 0.41286 1.00000
  S2 S 0.75000 0.33725 0.58714 1.00000
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