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Sm4CdRe

Alexandria ALEX

Alex-ID: agm005804659 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Sm4CdRe
Alex-ID
agm005804659
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
352.87
ų
晶胞参数 a
6.3396
Å
晶胞参数 b
7.9407
Å
晶胞参数 c
7.9407
Å
α 角
112.50
°
β 角
99.44
°
γ 角
99.44
°

组成

元素组成（原子分数）
组成信息
化学式
Sm4CdRe
Sm
8.00 · 66.7%
Cd
2.00 · 16.7%
Re
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0469
eV/atom
形成能
-0.0769
eV/atom
校正后总能量
-65.4548
eV
原始总能量
-65.4548
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
11.6744
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Sm2Cd Sm SmRe2

计算时间

2023-07-27 20:47:54.339104

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: agm005804659).

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 agm005804659
data_agm005804659
_cell_length_a     6.33955
_cell_length_b     7.94071
_cell_length_c     7.94071
_cell_angle_alpha  112.49777
_cell_angle_beta   99.43603
_cell_angle_gamma  99.43603
_cell_volume       352.87157
_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 0.89334 0.64032 0.79825 1.00000
  Sm2 Sm 0.04526 0.93701 0.27669 1.00000
  Sm3 Sm 0.60666 0.20175 0.35968 1.00000
  Sm4 Sm 0.45474 0.72331 0.06299 1.00000
  Sm5 Sm 0.54526 0.27669 0.93701 1.00000
  Sm6 Sm 0.39334 0.79825 0.64032 1.00000
  Sm7 Sm 0.95474 0.06299 0.72331 1.00000
  Sm8 Sm 0.10666 0.35968 0.20175 1.00000
  Cd1 Cd 0.75000 0.62421 0.37579 1.00000
  Cd2 Cd 0.25000 0.37579 0.62421 1.00000
  Re1 Re 0.25000 0.99967 0.00033 1.00000
  Re2 Re 0.75000 0.00033 0.99967 1.00000
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