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Ac3SmEr

Alexandria ALEX

Alex-ID: agm005742579 · 空间群: Pnna (#52)

Alexandria Database API

基础信息

化学式
Ac3SmEr
Alex-ID
agm005742579
元素数
3
位点数
20
空间群
Pnna (#52)
晶系
orthorhombic
体积
817.77
ų
晶胞参数 a
6.5563
Å
晶胞参数 b
9.4418
Å
晶胞参数 c
13.2105
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3SmEr
Ac
12.00 · 60.0%
Sm
4.00 · 20.0%
Er
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1828
eV/atom
形成能
0.1814
eV/atom
校正后总能量
-82.8196
eV
原始总能量
-82.8196
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
28.5286
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_7470_spg52

分解产物

SmEr2 Ac Sm

计算时间

2023-07-05 22:08:15.779637

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: agm005742579).

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 agm005742579
data_agm005742579
_cell_length_a     6.55630
_cell_length_b     9.44176
_cell_length_c     13.21053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       817.77138
_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 0.58821 0.32692 0.42539 1.00000
  Ac2 Ac 0.08821 0.32692 0.57461 1.00000
  Ac3 Ac 0.63557 0.25000 0.75000 1.00000
  Ac4 Ac 0.13557 0.25000 0.25000 1.00000
  Ac5 Ac 0.58821 0.17308 0.07461 1.00000
  Ac6 Ac 0.08821 0.17308 0.92539 1.00000
  Ac7 Ac 0.91179 0.82692 0.07461 1.00000
  Ac8 Ac 0.41179 0.82692 0.92539 1.00000
  Ac9 Ac 0.86443 0.75000 0.75000 1.00000
  Ac10 Ac 0.36443 0.75000 0.25000 1.00000
  Ac11 Ac 0.91179 0.67308 0.42539 1.00000
  Ac12 Ac 0.41179 0.67308 0.57461 1.00000
  Sm1 Sm 0.25000 0.00000 0.44256 1.00000
  Sm2 Sm 0.75000 0.00000 0.55744 1.00000
  Sm3 Sm 0.25000 0.50000 0.05744 1.00000
  Sm4 Sm 0.75000 0.50000 0.94256 1.00000
  Er1 Er 0.75000 0.00000 0.30594 1.00000
  Er2 Er 0.25000 0.00000 0.69406 1.00000
  Er3 Er 0.25000 0.50000 0.80594 1.00000
  Er4 Er 0.75000 0.50000 0.19406 1.00000
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