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Ac3Sm5Ru

Alexandria ALEX

Alex-ID: agm072552873 · 空间群: P4/mmm (#123)

基础信息

化学式
Ac3Sm5Ru
Alex-ID
agm072552873
元素数
3
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
326.95
ų
晶胞参数 a
5.5610
Å
晶胞参数 b
7.6674
Å
晶胞参数 c
7.6679
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.05
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Sm5Ru
Ac
3.00 · 33.3%
Sm
5.00 · 55.6%
Ru
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0635
eV/atom
形成能
-0.0394
eV/atom
校正后总能量
-45.5738
eV
原始总能量
-45.5738
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
12.4192
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1063_spg123

分解产物

Sm3Ru Ac Sm

计算时间

2024-09-24 19:26:45.686566

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: agm072552873).

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 agm072552873
data_agm072552873
_cell_length_a     5.56100
_cell_length_b     7.66741
_cell_length_c     7.66789
_cell_angle_alpha  90.00003
_cell_angle_beta   89.99938
_cell_angle_gamma  90.04606
_cell_volume       326.94724
_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 0.49993 0.49957 0.49942 1.00000
  Ac2 Ac 0.49970 0.50071 0.99969 1.00000
  Ac3 Ac 0.49969 0.99975 0.50107 1.00000
  Sm1 Sm 0.50048 0.00059 0.00081 1.00000
  Sm2 Sm 0.99987 0.25566 0.25560 1.00000
  Sm3 Sm 0.99996 0.74380 0.74389 1.00000
  Sm4 Sm 0.99998 0.74424 0.25592 1.00000
  Sm5 Sm 0.99985 0.25591 0.74403 1.00000
  Ru1 Ru 0.00054 0.99975 0.99957 1.00000
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