AcPS5

Alexandria ALEX

Alex-ID: agm005755853 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

AcPS5

Alex-ID

agm005755853

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

360.07

Å³

晶胞参数 a

6.1160

晶胞参数 b

7.0961

晶胞参数 c

12.3798

α 角

61.16

β 角

72.86

γ 角

49.93

组成

元素组成（原子分数）

组成信息

化学式

AcPS5

2.00 · 14.3%

10.00 · 71.4%

能量与稳定性

凸包上方能量

0.3054

eV/atom

形成能

-1.0760

eV/atom

校正后总能量

-75.3755

原始总能量

-68.7409

电子结构

间接带隙

0.2536

直接带隙

0.6025

费米能级态密度

0.8384

总磁矩

0.0000

μB

其他信息

原型 ID

ABC5_1227_spg2

分解产物

AcS13 P2S7 AcPS4

计算时间

2023-07-14 23:56:32.290654

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: agm005755853).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005755853
data_agm005755853
_cell_length_a     6.11598
_cell_length_b     7.09610
_cell_length_c     12.37982
_cell_angle_alpha  61.16072
_cell_angle_beta   72.86457
_cell_angle_gamma  49.93066
_cell_volume       360.06726
_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
  Ac1 Ac 0.50457 0.21602 0.24403 1.00000
  Ac2 Ac 0.49543 0.78398 0.75598 1.00000
  P1 P 0.00000 1.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  S1 S 0.91156 0.74105 0.16288 1.00000
  S2 S 0.45282 0.82679 0.49660 1.00000
  S3 S 0.76102 0.27544 0.66483 1.00000
  S4 S 0.07981 0.11865 0.23353 1.00000
  S5 S 0.44000 0.71225 0.03203 1.00000
  S6 S 0.56001 0.28774 0.96797 1.00000
  S7 S 0.92020 0.88135 0.76646 1.00000
  S8 S 0.23899 0.72455 0.33516 1.00000
  S9 S 0.54713 0.17324 0.50341 1.00000
  S10 S 0.08844 0.25894 0.83712 1.00000

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