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YPS4Br

Alexandria ALEX

Alex-ID: agm005048005 · 空间群: C2/m (#12)

基础信息

化学式
YPS4Br
Alex-ID
agm005048005
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
411.48
ų
晶胞参数 a
6.9046
Å
晶胞参数 b
6.9046
Å
晶胞参数 c
8.8655
Å
α 角
84.38
°
β 角
84.38
°
γ 角
78.97
°

组成

元素组成(原子分数)
组成信息
化学式
YPS4Br
Y
2.00 · 14.3%
P
2.00 · 14.3%
S
8.00 · 57.1%
Br
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2324
eV/atom
形成能
-1.1255
eV/atom
校正后总能量
-75.8678
eV
原始总能量
-70.5601
eV

电子结构

间接带隙
0.0873
eV
直接带隙
0.0873
eV
费米能级态密度
3.7713
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_728_spg12

分解产物

YPS4 YBr3 S8Br P2S7

计算时间

2022-07-16 12:17:03.519364

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: agm005048005).

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 agm005048005
data_agm005048005
_cell_length_a     6.90458
_cell_length_b     6.90458
_cell_length_c     8.86552
_cell_angle_alpha  84.37938
_cell_angle_beta   84.37938
_cell_angle_gamma  78.96550
_cell_volume       411.48055
_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
  Y1 Y 0.19442 0.19442 0.93810 1.00000
  Y2 Y 0.80558 0.80558 0.06190 1.00000
  P1 P 0.60745 0.60745 0.76116 1.00000
  P2 P 0.39255 0.39255 0.23884 1.00000
  S1 S 0.30926 0.30926 0.45380 1.00000
  S2 S 0.69074 0.69074 0.54620 1.00000
  S3 S 0.15668 0.51157 0.10668 1.00000
  S4 S 0.57623 0.57623 0.27699 1.00000
  S5 S 0.48843 0.84332 0.89332 1.00000
  S6 S 0.51157 0.15668 0.10668 1.00000
  S7 S 0.42377 0.42377 0.72301 1.00000
  S8 S 0.84332 0.48843 0.89332 1.00000
  Br1 Br 0.02068 0.02068 0.21144 1.00000
  Br2 Br 0.97932 0.97932 0.78856 1.00000
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