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AgIrS2

Alexandria ALEX

Alex-ID: agm003136804 · 空间群: Fdd2 (#43)

基础信息

化学式
AgIrS2
Alex-ID
agm003136804
元素数
3
位点数
8
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
142.82
ų
晶胞参数 a
11.5433
Å
晶胞参数 b
4.9823
Å
晶胞参数 c
4.9823
Å
α 角
83.95
°
β 角
125.36
°
γ 角
54.64
°

组成

元素组成(原子分数)
组成信息
化学式
AgIrS2
S
4.00 · 50.0%
Ir
2.00 · 25.0%
Ag
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.3198
eV/atom
形成能
-0.3069
eV/atom
校正后总能量
-42.3896
eV
原始总能量
-39.7358
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2507
eV
费米能级态密度
2.4461
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_275_spg2

分解产物

IrS2 Ag

计算时间

2015-11-13 05:29:46

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: agm003136804).

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 agm003136804
data_agm003136804
_cell_length_a     11.54334
_cell_length_b     4.98227
_cell_length_c     4.98227
_cell_angle_alpha  83.94971
_cell_angle_beta   125.36105
_cell_angle_gamma  54.63895
_cell_volume       142.82178
_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
  S1 S 0.34950 0.94451 0.71301 1.00000
  S2 S 0.84950 0.78699 0.55549 1.00000
  S3 S 0.15940 0.82267 0.01842 1.00000
  S4 S 0.65940 0.48158 0.67733 1.00000
  Ir1 Ir 0.25460 0.14384 0.10661 1.00000
  Ir2 Ir 0.75460 0.39339 0.35616 1.00000
  Ag1 Ag 0.25379 0.56263 0.68470 1.00000
  Ag2 Ag 0.75379 0.81530 0.93737 1.00000
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