导航

HEAS Data Platform · 材料科学计算数据库

AcSm6Y5

Alexandria ALEX

Alex-ID: agm003675889 · 空间群: C2/m (#12)

基础信息

化学式
AcSm6Y5
Alex-ID
agm003675889
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
407.27
ų
晶胞参数 a
12.0461
Å
晶胞参数 b
6.2964
Å
晶胞参数 c
6.2967
Å
α 角
60.00
°
β 角
85.00
°
γ 角
79.95
°

组成

元素组成(原子分数)
组成信息
化学式
AcSm6Y5
Ac
1.00 · 8.3%
Sm
6.00 · 50.0%
Y
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0331
eV/atom
形成能
0.0283
eV/atom
校正后总能量
-64.4252
eV
原始总能量
-64.4252
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
16.3218
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_52_spg12

分解产物

Sm2Y SmY2 Ac

计算时间

2022-04-10 05:02:55.233571

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: agm003675889).

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 agm003675889
data_agm003675889
_cell_length_a     12.04612
_cell_length_b     6.29645
_cell_length_c     6.29671
_cell_angle_alpha  60.00136
_cell_angle_beta   84.99593
_cell_angle_gamma  79.95276
_cell_volume       407.26876
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.74563 0.08419 0.33581 1.00000
  Sm2 Sm 0.25437 0.58000 0.33581 1.00000
  Sm3 Sm 0.25457 0.25133 1.00000 1.00000
  Sm4 Sm 0.74543 0.74867 0.00000 1.00000
  Sm5 Sm 0.74563 0.42000 0.66419 1.00000
  Sm6 Sm 0.25437 0.91581 0.66419 1.00000
  Y1 Y 0.50000 0.16718 0.66564 1.00000
  Y2 Y 1.00000 0.33341 0.33319 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.66659 0.66681 1.00000
  Y5 Y 0.50000 0.83282 0.33436 1.00000
获取直接链接