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Sc3Fe2Ir7

Alexandria ALEX

Alex-ID: agm024283750 · 空间群: R-3m (#166)

基础信息

化学式
Sc3Fe2Ir7
Alex-ID
agm024283750
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
197.36
ų
晶胞参数 a
8.8477
Å
晶胞参数 b
8.8477
Å
晶胞参数 c
8.8477
Å
α 角
34.42
°
β 角
34.42
°
γ 角
34.42
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3Fe2Ir7
Sc
3.00 · 25.0%
Fe
2.00 · 16.7%
Ir
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1101
eV/atom
形成能
-0.4865
eV/atom
校正后总能量
-103.7851
eV
原始总能量
-103.7851
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
11.0192
总磁矩
5.6356
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Fe4Ir ScIr2 ScIr7

计算时间

2025-05-17 11:56:54

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: agm024283750).

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 agm024283750
data_agm024283750
_cell_length_a     8.84766
_cell_length_b     8.84766
_cell_length_c     8.84766
_cell_angle_alpha  34.41597
_cell_angle_beta   34.41597
_cell_angle_gamma  34.41597
_cell_volume       197.35533
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.13932 0.13932 0.13932 1.00000
  Sc3 Sc 0.86068 0.86068 0.86068 1.00000
  Fe1 Fe 0.33497 0.33497 0.33497 1.00000
  Fe2 Fe 0.66503 0.66503 0.66503 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07657 0.58434 0.58434 1.00000
  Ir3 Ir 0.58434 0.58434 0.07657 1.00000
  Ir4 Ir 0.58434 0.07657 0.58434 1.00000
  Ir5 Ir 0.92343 0.41566 0.41566 1.00000
  Ir6 Ir 0.41566 0.92343 0.41566 1.00000
  Ir7 Ir 0.41566 0.41566 0.92343 1.00000
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