Cs3As(PS3)3

Alexandria ALEX

Alex-ID: agm020652054 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cs3As(PS3)3

Alex-ID

agm020652054

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

2,197.93

Å³

晶胞参数 a

23.9250

晶胞参数 b

8.7943

晶胞参数 c

12.3709

α 角

57.61

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

Cs3As(PS3)3

12.00 · 18.8%

4.00 · 6.3%

12.00 · 18.8%

36.00 · 56.3%

能量与稳定性

凸包上方能量

0.0009

eV/atom

形成能

-1.0519

eV/atom

校正后总能量

-309.7053

原始总能量

-285.8207

电子结构

间接带隙

2.4104

直接带隙

2.4104

费米能级态密度

0.0000

总磁矩

-0.0015

μB

其他信息

原型 ID

AB3C3D9_7_spg14

分解产物

Cs3As(PS3)3

计算时间

2024-08-04 23:00:52.173380

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: agm020652054).

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 agm020652054
data_agm020652054
_cell_length_a     23.92502
_cell_length_b     8.79430
_cell_length_c     12.37093
_cell_angle_alpha  57.60998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2197.93441
_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 0.83155 0.11401 0.25352 1.00000
  Cs2 Cs 0.33155 0.88599 0.24648 1.00000
  Cs3 Cs 0.16845 0.88599 0.74648 1.00000
  Cs4 Cs 0.66845 0.11401 0.75352 1.00000
  Cs5 Cs 0.68333 0.58555 0.23107 1.00000
  Cs6 Cs 0.18333 0.41445 0.26893 1.00000
  Cs7 Cs 0.31667 0.41445 0.76893 1.00000
  Cs8 Cs 0.81667 0.58555 0.73107 1.00000
  Cs9 Cs 0.97662 0.65331 0.22360 1.00000
  Cs10 Cs 0.47662 0.34669 0.27640 1.00000
  Cs11 Cs 0.02338 0.34669 0.77640 1.00000
  Cs12 Cs 0.52338 0.65331 0.72360 1.00000
  As1 As 0.57568 0.99219 0.26770 1.00000
  As2 As 0.07568 0.00781 0.23230 1.00000
  As3 As 0.42432 0.00781 0.73230 1.00000
  As4 As 0.92432 0.99219 0.76770 1.00000
  P1 P 0.66516 0.03816 0.44513 1.00000
  P2 P 0.16516 0.96184 0.05487 1.00000
  P3 P 0.33484 0.96184 0.55487 1.00000
  P4 P 0.83484 0.03816 0.94513 1.00000
  P5 P 0.02590 0.12006 0.42581 1.00000
  P6 P 0.52590 0.87994 0.07419 1.00000
  P7 P 0.97410 0.87994 0.57419 1.00000
  P8 P 0.47410 0.12006 0.92581 1.00000
  P9 P 0.32464 0.25884 0.48609 1.00000
  P10 P 0.82464 0.74116 0.01391 1.00000
  P11 P 0.67536 0.74116 0.51391 1.00000
  P12 P 0.17536 0.25884 0.98609 1.00000
  S1 S 0.60006 0.00927 0.08086 1.00000
  S2 S 0.10006 0.99073 0.41914 1.00000
  S3 S 0.39994 0.99073 0.91914 1.00000
  S4 S 0.89994 0.00927 0.58086 1.00000
  S5 S 0.90875 0.07487 0.00462 1.00000
  S6 S 0.40875 0.92513 0.49538 1.00000
  S7 S 0.09125 0.92513 0.99538 1.00000
  S8 S 0.59125 0.07487 0.50462 1.00000
  S9 S 0.76591 0.12667 0.98270 1.00000
  S10 S 0.26591 0.87333 0.51730 1.00000
  S11 S 0.23409 0.87333 0.01730 1.00000
  S12 S 0.73409 0.12667 0.48270 1.00000
  S13 S 0.66083 0.14180 0.24636 1.00000
  S14 S 0.16083 0.85820 0.25364 1.00000
  S15 S 0.33917 0.85820 0.75364 1.00000
  S16 S 0.83917 0.14180 0.74636 1.00000
  S17 S 0.98807 0.22383 0.25519 1.00000
  S18 S 0.48807 0.77617 0.24481 1.00000
  S19 S 0.01193 0.77617 0.74481 1.00000
  S20 S 0.51193 0.22383 0.75519 1.00000
  S21 S 0.04629 0.27648 0.49044 1.00000
  S22 S 0.54629 0.72352 0.00956 1.00000
  S23 S 0.95371 0.72352 0.50956 1.00000
  S24 S 0.45371 0.27648 0.99044 1.00000
  S25 S 0.83271 0.58665 0.20381 1.00000
  S26 S 0.33271 0.41335 0.29619 1.00000
  S27 S 0.16729 0.41335 0.79619 1.00000
  S28 S 0.66729 0.58665 0.70381 1.00000
  S29 S 0.74437 0.70594 0.43975 1.00000
  S30 S 0.24437 0.29406 0.06025 1.00000
  S31 S 0.25563 0.29406 0.56025 1.00000
  S32 S 0.75563 0.70594 0.93975 1.00000
  S33 S 0.60096 0.70424 0.43197 1.00000
  S34 S 0.10096 0.29576 0.06803 1.00000
  S35 S 0.39904 0.29576 0.56803 1.00000
  S36 S 0.89904 0.70424 0.93197 1.00000

获取直接链接