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Pr2YS3

Alexandria ALEX

Alex-ID: agm005643165 · 空间群: C2/m (#12)

基础信息

化学式
Pr2YS3
Alex-ID
agm005643165
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
280.61
ų
晶胞参数 a
6.9917
Å
晶胞参数 b
6.9917
Å
晶胞参数 c
7.0352
Å
α 角
99.52
°
β 角
99.52
°
γ 角
120.13
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2YS3
Pr
4.00 · 33.3%
Y
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-2.3463
eV/atom
校正后总能量
-84.9823
eV
原始总能量
-81.0015
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0211
eV
费米能级态密度
5.3487
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

Pr4YS5 PrY4S5

计算时间

2023-08-25 04:29:51.359692

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: agm005643165).

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 agm005643165
data_agm005643165
_cell_length_a     6.99166
_cell_length_b     6.99166
_cell_length_c     7.03520
_cell_angle_alpha  99.52497
_cell_angle_beta   99.52498
_cell_angle_gamma  120.13116
_cell_volume       280.60511
_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 0.83334 0.16666 0.50000 1.00000
  Pr2 Pr 0.33333 0.66667 0.00000 1.00000
  Pr3 Pr 0.17138 0.82862 0.50000 1.00000
  Pr4 Pr 0.49529 0.50471 0.50000 1.00000
  Y1 Y 0.99975 0.00025 1.00000 1.00000
  Y2 Y 0.66691 0.33309 0.00000 1.00000
  S1 S 0.59875 0.93208 0.76479 1.00000
  S2 S 0.06792 0.40125 0.23521 1.00000
  S3 S 0.90984 0.58694 0.76059 1.00000
  S4 S 0.25361 0.24317 0.76058 1.00000
  S5 S 0.41306 0.09016 0.23941 1.00000
  S6 S 0.75683 0.74639 0.23941 1.00000
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