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SmYRh

Alexandria ALEX

Alex-ID: agm005668457 · 空间群: P2_1/c (#14)

基础信息

化学式
SmYRh
Alex-ID
agm005668457
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
337.08
ų
晶胞参数 a
5.9031
Å
晶胞参数 b
7.0361
Å
晶胞参数 c
8.1193
Å
α 角
91.71
°
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
SmYRh
Sm
4.00 · 33.3%
Y
4.00 · 33.3%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1305
eV/atom
形成能
-0.4961
eV/atom
校正后总能量
-80.1054
eV
原始总能量
-80.1054
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
11.6473
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10965_spg14

分解产物

Y5Rh3 Sm5Rh2

计算时间

2023-06-18 14:29:50.959796

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: agm005668457).

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 agm005668457
data_agm005668457
_cell_length_a     5.90307
_cell_length_b     7.03609
_cell_length_c     8.11931
_cell_angle_alpha  91.70586
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.08209
_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 0.35757 0.18657 0.87770 1.00000
  Sm2 Sm 0.64243 0.81343 0.12230 1.00000
  Sm3 Sm 0.85757 0.31343 0.62230 1.00000
  Sm4 Sm 0.14243 0.68657 0.37770 1.00000
  Y1 Y 0.87107 0.30198 0.12638 1.00000
  Y2 Y 0.62893 0.80198 0.62638 1.00000
  Y3 Y 0.12893 0.69802 0.87362 1.00000
  Y4 Y 0.37107 0.19802 0.37362 1.00000
  Rh1 Rh 0.33522 0.46625 0.63592 1.00000
  Rh2 Rh 0.66478 0.53375 0.36408 1.00000
  Rh3 Rh 0.16478 0.96625 0.13592 1.00000
  Rh4 Rh 0.83522 0.03375 0.86408 1.00000
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