Ca(Pr5S8)2

Alexandria ALEX

Alex-ID: agm017113904 · 空间群: P-4 (#81)

Alexandria Database API

基础信息

化学式

Ca(Pr5S8)2

Alex-ID

agm017113904

元素数

位点数

空间群

P-4 (#81)

晶系

tetragonal

体积

646.47

Å³

晶胞参数 a

8.6511

晶胞参数 b

8.6511

晶胞参数 c

8.6378

α 角

90.00

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

Ca(Pr5S8)2

1.00 · 3.7%

10.00 · 37.0%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.0101

eV/atom

形成能

-2.4481

eV/atom

校正后总能量

-181.9804

原始总能量

-171.3651

电子结构

间接带隙

1.8480

直接带隙

1.8483

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB10C16_9_spg81

分解产物

Pr2S3 CaS

计算时间

2025-03-09 07:35:16

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: agm017113904).

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 agm017113904
data_agm017113904
_cell_length_a     8.65114
_cell_length_b     8.65114
_cell_length_c     8.63781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       646.47276
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.62610 0.25298 0.86288 1.00000
  Pr2 Pr 0.50000 0.00000 0.24586 1.00000
  Pr3 Pr 0.25298 0.37390 0.13712 1.00000
  Pr4 Pr 0.37390 0.74702 0.86288 1.00000
  Pr5 Pr 0.25684 0.13456 0.62129 1.00000
  Pr6 Pr 0.13456 0.74316 0.37871 1.00000
  Pr7 Pr 0.00000 0.50000 0.75414 1.00000
  Pr8 Pr 0.74316 0.86544 0.62129 1.00000
  Pr9 Pr 0.86544 0.25684 0.37871 1.00000
  Pr10 Pr 0.74702 0.62610 0.13712 1.00000
  S1 S 0.68277 0.57727 0.81568 1.00000
  S2 S 0.57897 0.16851 0.54409 1.00000
  S3 S 0.67756 0.92933 0.94704 1.00000
  S4 S 0.32244 0.07067 0.94704 1.00000
  S5 S 0.31723 0.42273 0.81568 1.00000
  S6 S 0.57727 0.31723 0.18432 1.00000
  S7 S 0.42103 0.83149 0.54409 1.00000
  S8 S 0.17662 0.07350 0.30320 1.00000
  S9 S 0.42273 0.68277 0.18432 1.00000
  S10 S 0.07067 0.67756 0.05296 1.00000
  S11 S 0.16851 0.42103 0.45591 1.00000
  S12 S 0.83149 0.57897 0.45591 1.00000
  S13 S 0.82338 0.92650 0.30320 1.00000
  S14 S 0.07350 0.82338 0.69680 1.00000
  S15 S 0.92933 0.32244 0.05296 1.00000
  S16 S 0.92650 0.17662 0.69680 1.00000

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