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In2Pt4S5

Alexandria ALEX

Alex-ID: agm012000674 · 空间群: C2/m (#12)

基础信息

化学式
In2Pt4S5
Alex-ID
agm012000674
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
237.90
ų
晶胞参数 a
3.7297
Å
晶胞参数 b
6.0366
Å
晶胞参数 c
11.1074
Å
α 角
90.33
°
β 角
90.01
°
γ 角
107.96
°

组成

元素组成(原子分数)
组成信息
化学式
In2Pt4S5
In
2.00 · 18.2%
Pt
4.00 · 36.4%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2846
eV/atom
形成能
-0.4653
eV/atom
校正后总能量
-55.6471
eV
原始总能量
-52.3298
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0184
eV
费米能级态密度
3.3390
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_369_spg12

分解产物

In2Pt3 PtS In2S3

计算时间

2024-06-06 02:43:11.303314

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: agm012000674).

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 agm012000674
data_agm012000674
_cell_length_a     3.72974
_cell_length_b     6.03662
_cell_length_c     11.10741
_cell_angle_alpha  90.33243
_cell_angle_beta   90.01287
_cell_angle_gamma  107.95627
_cell_volume       237.89788
_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 0.45689 0.91286 0.72858 1.00000
  In2 In 0.54311 0.08714 0.27142 1.00000
  Pt1 Pt 0.32963 0.66051 0.38956 1.00000
  Pt2 Pt 0.93396 0.86739 0.10727 1.00000
  Pt3 Pt 0.67037 0.33949 0.61044 1.00000
  Pt4 Pt 0.06604 0.13261 0.89273 1.00000
  S1 S 0.78967 0.58041 0.25428 1.00000
  S2 S 0.21033 0.41959 0.74572 1.00000
  S3 S 0.87391 0.74895 0.51955 1.00000
  S4 S 0.50000 0.00000 0.00000 1.00000
  S5 S 0.12609 0.25105 0.48045 1.00000
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