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Sc3Si4Ir7

Alexandria ALEX

Alex-ID: agm008506502 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sc3Si4Ir7
Alex-ID
agm008506502
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
217.01
ų
晶胞参数 a
7.6274
Å
晶胞参数 b
7.6274
Å
晶胞参数 c
8.9636
Å
α 角
57.62
°
β 角
57.62
°
γ 角
30.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc3Si4Ir7
Sc
3.00 · 21.4%
Si
4.00 · 28.6%
Ir
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9696
eV/atom
校正后总能量
-116.2884
eV
原始总能量
-116.2884
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0539
eV
费米能级态密度
4.6227
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_18_spg12

分解产物

Sc3Si4Ir7

计算时间

2024-04-10 17:57:09.846818

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: agm008506502).

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 agm008506502
data_agm008506502
_cell_length_a     7.62740
_cell_length_b     7.62740
_cell_length_c     8.96358
_cell_angle_alpha  57.62243
_cell_angle_beta   57.62243
_cell_angle_gamma  30.00116
_cell_volume       217.00921
_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
  Sc1 Sc 0.32937 0.32937 0.66641 1.00000
  Sc2 Sc 0.67063 0.67063 0.33359 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.66855 0.66855 0.72424 1.00000
  Si2 Si 0.33145 0.33145 0.27576 1.00000
  Si3 Si 0.88755 0.88755 0.83428 1.00000
  Si4 Si 0.11245 0.11245 0.16572 1.00000
  Ir1 Ir 0.30480 0.30480 0.04320 1.00000
  Ir2 Ir 0.49406 0.49406 0.27719 1.00000
  Ir3 Ir 0.83632 0.83632 0.42520 1.00000
  Ir4 Ir 0.69520 0.69520 0.95680 1.00000
  Ir5 Ir 0.16368 0.16368 0.57480 1.00000
  Ir6 Ir 0.00000 0.00000 0.50000 1.00000
  Ir7 Ir 0.50594 0.50594 0.72281 1.00000
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