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PrYS14

Alexandria ALEX

Alex-ID: agm066856331 · 空间群: P1 (#1)

基础信息

化学式
PrYS14
Alex-ID
agm066856331
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
444.37
ų
晶胞参数 a
5.2088
Å
晶胞参数 b
5.1862
Å
晶胞参数 c
16.5692
Å
α 角
89.77
°
β 角
96.66
°
γ 角
91.74
°

组成

元素组成(原子分数)
组成信息
化学式
PrYS14
Pr
1.00 · 6.3%
Y
1.00 · 6.3%
S
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.1276
eV/atom
形成能
-1.0105
eV/atom
校正后总能量
-85.1989
eV
原始总能量
-75.9104
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0242
eV
费米能级态密度
7.7403
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_334_spg1

分解产物

PrS18 PrS2 Y2S3

计算时间

2024-10-15 23:23:05.693168

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: agm066856331).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm066856331
data_agm066856331
_cell_length_a     5.20877
_cell_length_b     5.18617
_cell_length_c     16.56923
_cell_angle_alpha  89.76533
_cell_angle_beta   96.66003
_cell_angle_gamma  91.74299
_cell_volume       444.36797
_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
  Pr1 Pr 0.61035 0.64284 0.06628 1.00000
  Y1 Y 0.08890 0.17131 0.93442 1.00000
  S1 S 0.67292 0.86515 0.42626 1.00000
  S2 S 0.15451 0.85744 0.54839 1.00000
  S3 S 0.61044 0.14217 0.99609 1.00000
  S4 S 0.71480 0.85694 0.54784 1.00000
  S5 S 0.08545 0.66376 0.99857 1.00000
  S6 S 0.10968 0.86460 0.42673 1.00000
  S7 S 0.83275 0.16586 0.77425 1.00000
  S8 S 0.78579 0.39650 0.23096 1.00000
  S9 S 0.33260 0.85627 0.81494 1.00000
  S10 S 0.38963 0.88976 0.20242 1.00000
  S11 S 0.97332 0.82640 0.74035 1.00000
  S12 S 0.78731 0.90020 0.23253 1.00000
  S13 S 0.46381 0.51737 0.85781 1.00000
  S14 S 0.38774 0.38344 0.20217 1.00000
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