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Sc2TiSi2Ir5

Alexandria ALEX

Alex-ID: agm033017933 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Sc2TiSi2Ir5
Alex-ID
agm033017933
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
310.74
ų
晶胞参数 a
9.3622
Å
晶胞参数 b
9.3622
Å
晶胞参数 c
3.5452
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc2TiSi2Ir5
Sc
4.00 · 20.0%
Ti
2.00 · 10.0%
Si
4.00 · 20.0%
Ir
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0229
eV/atom
形成能
-0.9528
eV/atom
校正后总能量
-170.4742
eV
原始总能量
-170.4741
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.7733
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_47_spg127

分解产物

ScIr Sc3Si4Ir7 Ti2SiIr5 ScSiIr

计算时间

2024-08-04 20:31:30.071496

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: agm033017933).

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 agm033017933
data_agm033017933
_cell_length_a     9.36224
_cell_length_b     9.36224
_cell_length_c     3.54521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.74316
_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 0.32733 0.82733 0.00000 1.00000
  Sc2 Sc 0.67267 0.17267 0.00000 1.00000
  Sc3 Sc 0.17267 0.32733 0.00000 1.00000
  Sc4 Sc 0.82733 0.67267 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.87366 0.37366 0.00000 1.00000
  Si2 Si 0.12634 0.62634 0.00000 1.00000
  Si3 Si 0.62634 0.87366 0.00000 1.00000
  Si4 Si 0.37366 0.12634 0.00000 1.00000
  Ir1 Ir 0.43039 0.29304 0.50000 1.00000
  Ir2 Ir 0.56961 0.70696 0.50000 1.00000
  Ir3 Ir 0.70696 0.43039 0.50000 1.00000
  Ir4 Ir 0.06961 0.79304 0.50000 1.00000
  Ir5 Ir 0.29304 0.56961 0.50000 1.00000
  Ir6 Ir 0.93039 0.20696 0.50000 1.00000
  Ir7 Ir 0.79304 0.93039 0.50000 1.00000
  Ir8 Ir 0.20696 0.06961 0.50000 1.00000
  Ir9 Ir 0.50000 0.00000 0.50000 1.00000
  Ir10 Ir 0.00000 0.50000 0.50000 1.00000
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