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ErPS4

Alexandria ALEX

Alex-ID: agm002178909 · 空间群: P-1 (#2)

基础信息

化学式
ErPS4
Alex-ID
agm002178909
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
324.58
ų
晶胞参数 a
6.4136
Å
晶胞参数 b
6.5991
Å
晶胞参数 c
7.7351
Å
α 角
88.18
°
β 角
87.76
°
γ 角
83.01
°

组成

元素组成(原子分数)
组成信息
化学式
ErPS4
P
2.00 · 16.7%
S
8.00 · 66.7%
Er
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.4765
eV/atom
校正后总能量
-70.6828
eV
原始总能量
-65.3751
eV

电子结构

间接带隙
2.2243
eV
直接带隙
2.3768
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_163_spg2

分解产物

ErPS4

计算时间

2018-06-17 08:33:16

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: agm002178909).

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 agm002178909
data_agm002178909
_cell_length_a     6.41356
_cell_length_b     6.59911
_cell_length_c     7.73512
_cell_angle_alpha  88.18142
_cell_angle_beta   87.76273
_cell_angle_gamma  83.00736
_cell_volume       324.57704
_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
  P1 P 0.69425 0.74314 0.17876 1.00000
  P2 P 0.30575 0.25686 0.82124 1.00000
  S1 S 0.56624 0.23492 0.66648 1.00000
  S2 S 0.43376 0.76508 0.33352 1.00000
  S3 S 0.87697 0.97815 0.20316 1.00000
  S4 S 0.12303 0.02185 0.79684 1.00000
  S5 S 0.61566 0.71934 0.92332 1.00000
  S6 S 0.38434 0.28066 0.07668 1.00000
  S7 S 0.90929 0.49102 0.23328 1.00000
  S8 S 0.09071 0.50898 0.76672 1.00000
  Er1 Er 0.79344 0.29207 0.94390 1.00000
  Er2 Er 0.20656 0.70793 0.05610 1.00000
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