PaCr2(AgS3)2

Alexandria ALEX

Alex-ID: agm004585698 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

PaCr2(AgS3)2

Alex-ID

agm004585698

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

225.21

Å³

晶胞参数 a

6.3263

晶胞参数 b

6.3263

晶胞参数 c

6.5827

α 角

94.43

β 角

94.43

γ 角

120.09

组成

元素组成（原子分数）

组成信息

化学式

PaCr2(AgS3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0586

eV/atom

形成能

-1.1429

eV/atom

校正后总能量

-71.7848

原始总能量

-67.8040

电子结构

间接带隙

0.0000

直接带隙

0.0525

费米能级态密度

3.1981

总磁矩

6.9266

μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Pa2CrS6 CrS2 Ag

计算时间

2022-06-24 23:40:55.245386

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: agm004585698).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004585698
data_agm004585698
_cell_length_a     6.32627
_cell_length_b     6.32627
_cell_length_c     6.58273
_cell_angle_alpha  94.43336
_cell_angle_beta   94.43336
_cell_angle_gamma  120.08686
_cell_volume       225.20830
_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 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.33582 0.66418 0.50000 1.00000
  Cr2 Cr 0.66418 0.33582 0.50000 1.00000
  Ag1 Ag 0.86830 0.13170 0.00000 1.00000
  Ag2 Ag 0.13170 0.86830 0.00000 1.00000
  S1 S 0.67312 0.67312 0.71420 1.00000
  S2 S 0.02775 0.39400 0.71269 1.00000
  S3 S 0.32688 0.32688 0.28580 1.00000
  S4 S 0.39400 0.02775 0.71269 1.00000
  S5 S 0.97225 0.60600 0.28731 1.00000
  S6 S 0.60600 0.97225 0.28731 1.00000

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