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AcSm3Y8

Alexandria ALEX

Alex-ID: agm006010653 · 空间群: Immm (#71)

基础信息

化学式
AcSm3Y8
Alex-ID
agm006010653
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
437.31
ų
晶胞参数 a
8.8509
Å
晶胞参数 b
8.8509
Å
晶胞参数 c
8.8509
Å
α 角
97.84
°
β 角
97.33
°
γ 角
137.39
°

组成

元素组成(原子分数)
组成信息
化学式
AcSm3Y8
Ac
1.00 · 8.3%
Sm
3.00 · 25.0%
Y
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.3290
eV/atom
形成能
0.3229
eV/atom
校正后总能量
-66.1084
eV
原始总能量
-66.1084
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
18.5772
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_277_spg71

分解产物

Sm2Y7 SmY2 Ac

计算时间

2023-09-13 01:02:59

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: agm006010653).

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 agm006010653
data_agm006010653
_cell_length_a     8.85092
_cell_length_b     8.85092
_cell_length_c     8.85092
_cell_angle_alpha  97.84049
_cell_angle_beta   97.32892
_cell_angle_gamma  137.39339
_cell_volume       437.30636
_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 0.99999 0.99999 0.00000 1.00000
  Sm1 Sm 0.50000 0.76045 0.26044 1.00000
  Sm2 Sm 0.50000 0.23956 0.73956 1.00000
  Sm3 Sm 1.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50669 0.24506 0.26127 1.00000
  Y2 Y 0.49331 0.75459 0.73836 1.00000
  Y3 Y 0.01623 0.75495 0.26164 1.00000
  Y4 Y 0.98378 0.24542 0.73872 1.00000
  Y5 Y 0.17306 0.25097 0.42481 1.00000
  Y6 Y 0.82695 0.25175 0.07791 1.00000
  Y7 Y 0.17384 0.74903 0.92209 1.00000
  Y8 Y 0.82616 0.74825 0.57519 1.00000
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