CsPrS14

Alexandria ALEX

Alex-ID: agm005757288 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsPrS14

Alex-ID

agm005757288

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,106.67

Å³

晶胞参数 a

8.1185

晶胞参数 b

12.6379

晶胞参数 c

12.7452

α 角

101.35

β 角

70.63

γ 角

72.06

组成

元素组成（原子分数）

组成信息

化学式

CsPrS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.1138

eV/atom

形成能

-0.8822

eV/atom

校正后总能量

-155.0790

原始总能量

-136.5021

电子结构

间接带隙

0.6006

直接带隙

0.6700

费米能级态密度

-1.0616

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_111_spg12

分解产物

PrS2 PrS18 CsS10

计算时间

2023-07-21 09:10:19.034354

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: agm005757288).

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 agm005757288
data_agm005757288
_cell_length_a     8.11845
_cell_length_b     12.63790
_cell_length_c     12.74520
_cell_angle_alpha  101.35233
_cell_angle_beta   70.63459
_cell_angle_gamma  72.06090
_cell_volume       1106.67312
_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 0.14270 0.31946 0.18055 1.00000
  Cs2 Cs 0.85730 0.68054 0.81945 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  S1 S 0.65612 0.36107 0.28150 1.00000
  S2 S 0.34388 0.63893 0.71850 1.00000
  S3 S 0.20135 0.78150 0.86108 1.00000
  S4 S 0.79865 0.21850 0.13892 1.00000
  S5 S 0.13782 0.19232 0.54780 1.00000
  S6 S 0.86218 0.80768 0.45220 1.00000
  S7 S 0.62207 0.04778 0.69231 1.00000
  S8 S 0.37793 0.95222 0.30769 1.00000
  S9 S 0.12552 0.04374 0.69448 1.00000
  S10 S 0.87448 0.95626 0.30552 1.00000
  S11 S 0.63624 0.19450 0.54376 1.00000
  S12 S 0.36376 0.80550 0.45624 1.00000
  S13 S 0.71052 0.57661 0.09278 1.00000
  S14 S 0.54031 0.42779 0.83737 1.00000
  S15 S 0.30546 0.66263 0.07221 1.00000
  S16 S 0.87992 0.40721 0.92340 1.00000
  S17 S 0.28948 0.42339 0.90722 1.00000
  S18 S 0.45969 0.57221 0.16263 1.00000
  S19 S 0.69454 0.33737 0.92779 1.00000
  S20 S 0.12008 0.59279 0.07660 1.00000
  S21 S 0.56256 0.91678 0.74502 1.00000
  S22 S 0.94132 0.08571 0.25745 1.00000
  S23 S 0.78449 0.24253 0.41428 1.00000
  S24 S 0.72436 0.75498 0.58322 1.00000
  S25 S 0.43744 0.08322 0.25498 1.00000
  S26 S 0.05868 0.91429 0.74255 1.00000
  S27 S 0.21551 0.75747 0.58572 1.00000
  S28 S 0.27564 0.24502 0.41678 1.00000

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