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Sm3Ho2Lu7

Alexandria ALEX

Alex-ID: agm101297239 · 空间群: R32 (#155)

基础信息

化学式
Sm3Ho2Lu7
Alex-ID
agm101297239
元素数
3
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
371.91
ų
晶胞参数 a
6.2051
Å
晶胞参数 b
6.2051
Å
晶胞参数 c
11.7141
Å
α 角
74.65
°
β 角
105.35
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Ho2Lu7
Sm
3.00 · 25.0%
Ho
2.00 · 16.7%
Lu
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0169
eV/atom
形成能
0.0138
eV/atom
校正后总能量
-54.8086
eV
原始总能量
-54.8086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
20.3424
总磁矩
-0.0006
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

HoLu3 Sm2Ho7 SmLu2

计算时间

2025-05-19 02:02:58

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: agm101297239).

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 agm101297239
data_agm101297239
_cell_length_a     6.20513
_cell_length_b     6.20513
_cell_length_c     11.71414
_cell_angle_alpha  74.64805
_cell_angle_beta   105.35195
_cell_angle_gamma  120.00108
_cell_volume       371.90625
_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
  Sm1 Sm 0.00071 0.00071 0.00000 1.00000
  Sm2 Sm 0.16726 0.83370 0.50048 1.00000
  Sm3 Sm 0.83370 0.16726 0.49952 1.00000
  Ho1 Ho 0.33373 0.66719 0.99990 1.00000
  Ho2 Ho 0.66719 0.33373 0.00010 1.00000
  Lu1 Lu 0.50052 0.50052 0.50000 1.00000
  Lu2 Lu 0.08464 0.58415 0.24953 1.00000
  Lu3 Lu 0.74930 0.91656 0.24946 1.00000
  Lu4 Lu 0.41714 0.25186 0.24962 1.00000
  Lu5 Lu 0.91656 0.74930 0.75054 1.00000
  Lu6 Lu 0.25186 0.41714 0.75038 1.00000
  Lu7 Lu 0.58415 0.08464 0.75047 1.00000
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