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Ac8Sm3Er

Alexandria ALEX

Alex-ID: agm006014722 · 空间群: Cm (#8)

基础信息

化学式
Ac8Sm3Er
Alex-ID
agm006014722
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
493.02
ų
晶胞参数 a
6.7324
Å
晶胞参数 b
9.2234
Å
晶胞参数 c
9.2235
Å
α 角
85.20
°
β 角
111.76
°
γ 角
111.77
°

组成

元素组成(原子分数)
组成信息
化学式
Ac8Sm3Er
Ac
8.00 · 66.7%
Sm
3.00 · 25.0%
Er
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0591
eV/atom
形成能
0.0585
eV/atom
校正后总能量
-50.8994
eV
原始总能量
-50.8994
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
22.4778
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_275_spg71

分解产物

SmEr2 Ac Sm

计算时间

2023-09-15 01:08:02

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: agm006014722).

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 agm006014722
data_agm006014722
_cell_length_a     6.73237
_cell_length_b     9.22340
_cell_length_c     9.22349
_cell_angle_alpha  85.20432
_cell_angle_beta   111.76413
_cell_angle_gamma  111.76560
_cell_volume       493.02428
_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 0.49099 0.24239 0.24240 1.00000
  Ac2 Ac 0.50778 0.74615 0.74614 1.00000
  Ac3 Ac 0.84054 0.67053 0.17141 1.00000
  Ac4 Ac 0.84052 0.17141 0.67052 1.00000
  Ac5 Ac 0.18212 0.42241 0.42241 1.00000
  Ac6 Ac 0.82169 0.08101 0.08101 1.00000
  Ac7 Ac 0.15881 0.50910 0.99406 1.00000
  Ac8 Ac 0.15881 0.99406 0.50910 1.00000
  Sm1 Sm 0.49796 0.83198 0.32821 1.00000
  Sm2 Sm 0.49796 0.32821 0.83198 1.00000
  Sm3 Sm 0.82941 0.58557 0.58557 1.00000
  Er1 Er 0.17340 0.91718 0.91718 1.00000
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