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Ac2Sm5Y2

Alexandria ALEX

Alex-ID: agm009595337 · 空间群: P-1 (#2)

基础信息

化学式
Ac2Sm5Y2
Alex-ID
agm009595337
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
322.11
ų
晶胞参数 a
6.4077
Å
晶胞参数 b
6.4127
Å
晶胞参数 c
8.2757
Å
α 角
82.44
°
β 角
74.87
°
γ 角
80.18
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Sm5Y2
Ac
2.00 · 22.2%
Sm
5.00 · 55.6%
Y
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0459
eV/atom
形成能
0.0430
eV/atom
校正后总能量
-44.3739
eV
原始总能量
-44.3739
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
15.1877
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_983_spg2

分解产物

Sm2Y Ac Sm

计算时间

2024-05-06 00:12:00.324022

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: agm009595337).

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 agm009595337
data_agm009595337
_cell_length_a     6.40766
_cell_length_b     6.41274
_cell_length_c     8.27573
_cell_angle_alpha  82.44163
_cell_angle_beta   74.87299
_cell_angle_gamma  80.18230
_cell_volume       322.10790
_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 0.11848 0.22011 0.55841 1.00000
  Ac2 Ac 0.88152 0.77989 0.44159 1.00000
  Sm1 Sm 0.66751 0.33658 0.32425 1.00000
  Sm2 Sm 0.55652 0.11293 0.78564 1.00000
  Sm3 Sm 0.44348 0.88707 0.21436 1.00000
  Sm4 Sm 0.33249 0.66342 0.67575 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.22411 0.44096 0.10489 1.00000
  Y2 Y 0.77589 0.55904 0.89511 1.00000
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