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Ac3SmY8

Alexandria ALEX

Alex-ID: agm006010643 · 空间群: Immm (#71)

基础信息

化学式
Ac3SmY8
Alex-ID
agm006010643
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
456.65
ų
晶胞参数 a
8.9618
Å
晶胞参数 b
8.9618
Å
晶胞参数 c
8.9618
Å
α 角
98.56
°
β 角
96.88
°
γ 角
137.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3SmY8
Ac
3.00 · 25.0%
Sm
1.00 · 8.3%
Y
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2589
eV/atom
形成能
0.2555
eV/atom
校正后总能量
-65.6872
eV
原始总能量
-65.6872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
18.8408
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_277_spg71

分解产物

SmY8 Ac

计算时间

2023-09-13 03:33:10

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: agm006010643).

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 agm006010643
data_agm006010643
_cell_length_a     8.96177
_cell_length_b     8.96177
_cell_length_c     8.96175
_cell_angle_alpha  98.55608
_cell_angle_beta   96.88466
_cell_angle_gamma  136.99985
_cell_volume       456.64832
_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 0.50000 0.74527 0.24527 1.00000
  Ac2 Ac 0.50000 0.25473 0.75473 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.49339 0.25257 0.24082 1.00000
  Y2 Y 0.50661 0.74743 0.75918 1.00000
  Y3 Y 0.98826 0.74743 0.24082 1.00000
  Y4 Y 0.01174 0.25256 0.75918 1.00000
  Y5 Y 0.17393 0.24870 0.42265 1.00000
  Y6 Y 0.82607 0.24872 0.07477 1.00000
  Y7 Y 0.17395 0.75130 0.92523 1.00000
  Y8 Y 0.82605 0.75128 0.57735 1.00000
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