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Sm5Hf5(Si5Ir2)4

Alexandria ALEX

Alex-ID: agm019211552 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Sm5Hf5(Si5Ir2)4
Alex-ID
agm019211552
元素数
4
位点数
38
空间群
Amm2 (#38)
晶系
orthorhombic
体积
661.89
ų
晶胞参数 a
12.5521
Å
晶胞参数 b
12.5521
Å
晶胞参数 c
4.2013
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.65
°

组成

元素组成（原子分数）
组成信息
化学式
Sm5Hf5(Si5Ir2)4
Sm
5.00 · 13.2%
Hf
5.00 · 13.2%
Si
20.00 · 52.6%
Ir
8.00 · 21.1%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-0.8473
eV/atom
校正后总能量
-284.9310
eV
原始总能量
-284.9310
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
12.2284
总磁矩
0.0000
μB

其他信息

原型 ID

A5B5C8D20_1_spg38

分解产物

Sm2Si5Ir3 HfSi2 SmSi7Ir3 HfSi

计算时间

2024-10-26 03:49:48.431801

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: agm019211552).

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 agm019211552
data_agm019211552
_cell_length_a     12.55208
_cell_length_b     12.55208
_cell_length_c     4.20132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.65219
_cell_volume       661.89489
_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
  Sm1 Sm 0.38311 0.38311 0.50000 1.00000
  Sm2 Sm 0.11682 0.88301 0.50000 1.00000
  Sm3 Sm 0.88301 0.11682 0.50000 1.00000
  Sm4 Sm 0.99278 0.49625 0.00000 1.00000
  Sm5 Sm 0.49625 0.99278 0.00000 1.00000
  Hf1 Hf 0.82050 0.82050 0.50000 1.00000
  Hf2 Hf 0.17351 0.17351 0.50000 1.00000
  Hf3 Hf 0.33204 0.67708 0.50000 1.00000
  Hf4 Hf 0.67708 0.33204 0.50000 1.00000
  Hf5 Hf 0.61706 0.61706 0.50000 1.00000
  Si1 Si 0.93040 0.93040 0.00000 1.00000
  Si2 Si 0.06591 0.06591 0.00000 1.00000
  Si3 Si 0.43183 0.56338 0.00000 1.00000
  Si4 Si 0.56338 0.43183 0.00000 1.00000
  Si5 Si 0.83275 0.30166 0.00000 1.00000
  Si6 Si 0.16433 0.69855 0.00000 1.00000
  Si7 Si 0.33348 0.19821 0.00000 1.00000
  Si8 Si 0.66379 0.79598 0.00000 1.00000
  Si9 Si 0.19821 0.33348 0.00000 1.00000
  Si10 Si 0.79598 0.66379 0.00000 1.00000
  Si11 Si 0.30166 0.83275 0.00000 1.00000
  Si12 Si 0.69855 0.16433 0.00000 1.00000
  Si13 Si 0.82485 0.52894 0.50000 1.00000
  Si14 Si 0.15399 0.51821 0.50000 1.00000
  Si15 Si 0.33792 0.03363 0.50000 1.00000
  Si16 Si 0.65681 0.99325 0.50000 1.00000
  Si17 Si 0.03363 0.33792 0.50000 1.00000
  Si18 Si 0.99325 0.65681 0.50000 1.00000
  Si19 Si 0.52894 0.82485 0.50000 1.00000
  Si20 Si 0.51821 0.15399 0.50000 1.00000
  Ir1 Ir 0.74661 0.47962 0.00000 1.00000
  Ir2 Ir 0.24364 0.52140 0.00000 1.00000
  Ir3 Ir 0.25166 0.01794 0.00000 1.00000
  Ir4 Ir 0.74404 0.97507 0.00000 1.00000
  Ir5 Ir 0.01794 0.25166 0.00000 1.00000
  Ir6 Ir 0.97507 0.74404 0.00000 1.00000
  Ir7 Ir 0.47962 0.74661 0.00000 1.00000
  Ir8 Ir 0.52140 0.24364 0.00000 1.00000
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