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Sm4ScIr3

Alexandria ALEX

Alex-ID: agm017208281 · 空间群: C2/c (#15)

基础信息

化学式
Sm4ScIr3
Alex-ID
agm017208281
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
380.35
ų
晶胞参数 a
8.1175
Å
晶胞参数 b
8.1175
Å
晶胞参数 c
6.1955
Å
α 角
75.09
°
β 角
104.91
°
γ 角
97.44
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4ScIr3
Sm
8.00 · 50.0%
Sc
2.00 · 12.5%
Ir
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0206
eV/atom
形成能
-0.7022
eV/atom
校正后总能量
-114.8520
eV
原始总能量
-114.8520
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
10.8465
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_647_spg72

分解产物

SmScIr Sm5Ir3 ScIr

计算时间

2025-01-25 03:37:42

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: agm017208281).

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 agm017208281
data_agm017208281
_cell_length_a     8.11747
_cell_length_b     8.11747
_cell_length_c     6.19547
_cell_angle_alpha  75.09441
_cell_angle_beta   104.90559
_cell_angle_gamma  97.44093
_cell_volume       380.35097
_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 0.69577 0.86440 0.45776 1.00000
  Sm2 Sm 0.30423 0.13560 0.54224 1.00000
  Sm3 Sm 0.12339 0.70767 0.62354 1.00000
  Sm4 Sm 0.86440 0.69577 0.04224 1.00000
  Sm5 Sm 0.87661 0.29233 0.37646 1.00000
  Sm6 Sm 0.13560 0.30423 0.95776 1.00000
  Sm7 Sm 0.70767 0.12339 0.87646 1.00000
  Sm8 Sm 0.29233 0.87661 0.12354 1.00000
  Sc1 Sc 0.49536 0.49536 0.75000 1.00000
  Sc2 Sc 0.50464 0.50464 0.25000 1.00000
  Ir1 Ir 0.99929 0.99929 0.75000 1.00000
  Ir2 Ir 0.00071 0.00071 0.25000 1.00000
  Ir3 Ir 0.21165 0.49337 0.36804 1.00000
  Ir4 Ir 0.78835 0.50663 0.63196 1.00000
  Ir5 Ir 0.49337 0.21165 0.13196 1.00000
  Ir6 Ir 0.50663 0.78835 0.86804 1.00000
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