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Ac2Sm8Y

Alexandria ALEX

Alex-ID: agm003522016 · 空间群: C2/m (#12)

基础信息

化学式
Ac2Sm8Y
Alex-ID
agm003522016
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
406.84
ų
晶胞参数 a
5.7400
Å
晶胞参数 b
10.5575
Å
晶胞参数 c
10.5575
Å
α 角
39.56
°
β 角
93.03
°
γ 角
93.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Sm8Y
Ac
2.00 · 18.2%
Sm
8.00 · 72.7%
Y
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2004
eV/atom
形成能
0.1992
eV/atom
校正后总能量
-50.2771
eV
原始总能量
-50.2771
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
16.5424
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_336_spg12

分解产物

Sm2Y Ac Sm

计算时间

2022-03-18 15:35:17.239181

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: agm003522016).

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 agm003522016
data_agm003522016
_cell_length_a     5.74001
_cell_length_b     10.55755
_cell_length_c     10.55755
_cell_angle_alpha  39.56116
_cell_angle_beta   93.03248
_cell_angle_gamma  93.03248
_cell_volume       406.83984
_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 0.74109 0.28137 0.28137 1.00000
  Ac2 Ac 0.25891 0.71863 0.71863 1.00000
  Sm1 Sm 0.26793 0.14190 0.61320 1.00000
  Sm2 Sm 0.26793 0.61320 0.14190 1.00000
  Sm3 Sm 0.73207 0.85810 0.38680 1.00000
  Sm4 Sm 0.23413 0.54394 0.54394 1.00000
  Sm5 Sm 0.73207 0.38680 0.85810 1.00000
  Sm6 Sm 0.22390 0.17663 0.17663 1.00000
  Sm7 Sm 0.77610 0.82337 0.82337 1.00000
  Sm8 Sm 0.76587 0.45606 0.45606 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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