In2(PSe3)3

Alexandria ALEX

Alex-ID: agm005246993 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

In2(PSe3)3

Alex-ID

agm005246993

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,617.98

Å³

晶胞参数 a

8.2557

晶胞参数 b

11.2591

晶胞参数 c

17.9961

α 角

96.14

β 角

87.85

γ 角

103.37

组成

元素组成（原子分数）

组成信息

化学式

In2(PSe3)3

8.00 · 14.3%

12.00 · 21.4%

36.00 · 64.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2457

eV/atom

校正后总能量

-226.4982

原始总能量

-226.4982

电子结构

间接带隙

0.7739

直接带隙

0.7739

费米能级态密度

-0.2420

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9_1688_spg2

分解产物

In2(PSe3)3

计算时间

2024-10-09 06:42:56

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: agm005246993).

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 agm005246993
data_agm005246993
_cell_length_a     8.25570
_cell_length_b     11.25907
_cell_length_c     17.99614
_cell_angle_alpha  96.13876
_cell_angle_beta   87.85215
_cell_angle_gamma  103.36730
_cell_volume       1617.97733
_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
  In1 In 0.17575 0.64857 0.82431 1.00000
  In2 In 0.32548 0.14935 0.67591 1.00000
  In3 In 0.48839 0.67692 0.50772 1.00000
  In4 In 0.51161 0.32308 0.49228 1.00000
  In5 In 0.01083 0.17796 0.99207 1.00000
  In6 In 0.82425 0.35143 0.17569 1.00000
  In7 In 0.98917 0.82204 0.00793 1.00000
  In8 In 0.67452 0.85064 0.32409 1.00000
  P1 P 0.87411 0.47759 0.97159 1.00000
  P2 P 0.46566 0.51847 0.69010 1.00000
  P3 P 0.20596 0.46090 0.64136 1.00000
  P4 P 0.79404 0.53910 0.35864 1.00000
  P5 P 0.37337 0.96943 0.47227 1.00000
  P6 P 0.53434 0.48153 0.30990 1.00000
  P7 P 0.96211 0.03410 0.18982 1.00000
  P8 P 0.12589 0.52241 0.02841 1.00000
  P9 P 0.70312 0.98679 0.14040 1.00000
  P10 P 0.29688 0.01321 0.85960 1.00000
  P11 P 0.03789 0.96590 0.81018 1.00000
  P12 P 0.62663 0.03057 0.52773 1.00000
  Se1 Se 0.25411 0.69914 0.98394 1.00000
  Se2 Se 0.91545 0.44951 0.85063 1.00000
  Se3 Se 0.58508 0.36239 0.64965 1.00000
  Se4 Se 0.73969 0.61682 0.01856 1.00000
  Se5 Se 0.58895 0.69752 0.65304 1.00000
  Se6 Se 0.43235 0.52483 0.81170 1.00000
  Se7 Se 0.24932 0.45335 0.51656 1.00000
  Se8 Se 0.08123 0.28353 0.67928 1.00000
  Se9 Se 0.91901 0.38982 0.32406 1.00000
  Se10 Se 0.08099 0.61018 0.67594 1.00000
  Se11 Se 0.75945 0.19783 0.47868 1.00000
  Se12 Se 0.91877 0.71647 0.32072 1.00000
  Se13 Se 0.75068 0.54665 0.48344 1.00000
  Se14 Se 0.41086 0.96671 0.35097 1.00000
  Se15 Se 0.56765 0.47517 0.18830 1.00000
  Se16 Se 0.41105 0.30248 0.34696 1.00000
  Se17 Se 0.08546 0.88391 0.15381 1.00000
  Se18 Se 0.26031 0.38318 0.98144 1.00000
  Se19 Se 0.24614 0.11875 0.51616 1.00000
  Se20 Se 0.41492 0.63761 0.35035 1.00000
  Se21 Se 0.08363 0.21629 0.14931 1.00000
  Se22 Se 0.92662 0.05954 0.31131 1.00000
  Se23 Se 0.08455 0.55049 0.14937 1.00000
  Se24 Se 0.74845 0.96589 0.01580 1.00000
  Se25 Se 0.57764 0.80751 0.17570 1.00000
  Se26 Se 0.74589 0.30086 0.01606 1.00000
  Se27 Se 0.42101 0.86422 0.82297 1.00000
  Se28 Se 0.57899 0.13578 0.17703 1.00000
  Se29 Se 0.42236 0.19249 0.82430 1.00000
  Se30 Se 0.25155 0.03411 0.98420 1.00000
  Se31 Se 0.07338 0.94046 0.68869 1.00000
  Se32 Se 0.91637 0.78371 0.85069 1.00000
  Se33 Se 0.75386 0.88125 0.48384 1.00000
  Se34 Se 0.91454 0.11609 0.84619 1.00000
  Se35 Se 0.58914 0.03329 0.64903 1.00000
  Se36 Se 0.24055 0.80217 0.52132 1.00000

获取直接链接