导航

HEAS Data Platform · 材料科学计算数据库

Pa4AsCS2

Alexandria ALEX

Alex-ID: agm004779080 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Pa4AsCS2
Alex-ID
agm004779080
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
342.13
ų
晶胞参数 a
3.8018
Å
晶胞参数 b
6.6338
Å
晶胞参数 c
14.1594
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.65
°

组成

元素组成（原子分数）
组成信息
化学式
Pa4AsCS2
Pa
8.00 · 50.0%
As
2.00 · 12.5%
C
2.00 · 12.5%
S
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.2077
eV/atom
形成能
-1.1770
eV/atom
校正后总能量
-139.0780
eV
原始总能量
-136.4242
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
22.2860
总磁矩
0.0040
μB

其他信息

原型 ID

ABC2D4_403_spg63

分解产物

Pa2AsS Pa2CS

计算时间

2022-07-13 12:35:49.210486

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: agm004779080).

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 agm004779080
data_agm004779080
_cell_length_a     3.80179
_cell_length_b     6.63381
_cell_length_c     14.15943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.65134
_cell_volume       342.13134
_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
  Pa1 Pa 0.28766 0.57533 0.11977 1.00000
  Pa2 Pa 0.71234 0.42467 0.61977 1.00000
  Pa3 Pa 0.71234 0.42467 0.88023 1.00000
  Pa4 Pa 0.28766 0.57533 0.38023 1.00000
  Pa5 Pa 0.00000 0.00000 0.50000 1.00000
  Pa6 Pa 0.00000 0.00000 0.00000 1.00000
  Pa7 Pa 0.42066 0.84132 0.75000 1.00000
  Pa8 Pa 0.57934 0.15868 0.25000 1.00000
  As1 As 0.09426 0.18851 0.75000 1.00000
  As2 As 0.90574 0.81149 0.25000 1.00000
  C1 C 0.81357 0.62713 0.75000 1.00000
  C2 C 0.18643 0.37287 0.25000 1.00000
  S1 S 0.35974 0.71947 0.56538 1.00000
  S2 S 0.64026 0.28053 0.06538 1.00000
  S3 S 0.64026 0.28053 0.43462 1.00000
  S4 S 0.35974 0.71947 0.93462 1.00000
获取直接链接