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Ac5(SmIr2)2

Alexandria ALEX

Alex-ID: agm005654828 · 空间群: C2/m (#12)

基础信息

化学式
Ac5(SmIr2)2
Alex-ID
agm005654828
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
351.14
ų
晶胞参数 a
4.1764
Å
晶胞参数 b
7.8178
Å
晶胞参数 c
11.6069
Å
α 角
109.29
°
β 角
100.36
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac5(SmIr2)2
Ac
5.00 · 45.5%
Sm
2.00 · 18.2%
Ir
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1367
eV/atom
形成能
-0.4879
eV/atom
校正后总能量
-70.8002
eV
原始总能量
-70.8002
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
7.8284
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_4_spg71

分解产物

Sm5Ir3 Ac2Ir SmIr2

计算时间

2023-06-22 14:46:28.883899

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: agm005654828).

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 agm005654828
data_agm005654828
_cell_length_a     4.17639
_cell_length_b     7.81777
_cell_length_c     11.60690
_cell_angle_alpha  109.28862
_cell_angle_beta   100.36449
_cell_angle_gamma  90.00012
_cell_volume       351.13547
_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
  Ac1 Ac 0.82956 0.57969 0.65912 1.00000
  Ac2 Ac 0.17044 0.42031 0.34088 1.00000
  Ac3 Ac 0.82433 0.05476 0.64867 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.17567 0.94524 0.35133 1.00000
  Sm1 Sm 0.43084 0.40992 0.86168 1.00000
  Sm2 Sm 0.56916 0.59008 0.13832 1.00000
  Ir1 Ir 0.29506 0.28622 0.59011 1.00000
  Ir2 Ir 0.97944 0.67917 0.95888 1.00000
  Ir3 Ir 0.70494 0.71378 0.40989 1.00000
  Ir4 Ir 0.02056 0.32083 0.04112 1.00000
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