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Sm7Gd3Dy2

Alexandria ALEX

Alex-ID: agm101320296 · 空间群: R-3 (#148)

基础信息

化学式
Sm7Gd3Dy2
Alex-ID
agm101320296
元素数
3
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
397.05
ų
晶胞参数 a
6.2671
Å
晶胞参数 b
6.2670
Å
晶胞参数 c
12.2209
Å
α 角
75.16
°
β 角
75.14
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm7Gd3Dy2
Sm
7.00 · 58.3%
Gd
3.00 · 25.0%
Dy
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0103
eV/atom
形成能
0.0094
eV/atom
校正后总能量
-84.4025
eV
原始总能量
-84.4025
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
16.2149
总磁矩
21.6620
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Sm3Dy5 Sm Gd

计算时间

2025-05-17 13:28:17

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: agm101320296).

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 agm101320296
data_agm101320296
_cell_length_a     6.26706
_cell_length_b     6.26701
_cell_length_c     12.22095
_cell_angle_alpha  75.16100
_cell_angle_beta   75.13665
_cell_angle_gamma  59.99718
_cell_volume       397.04777
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.58389 0.25025 0.24879 1.00000
  Sm3 Sm 0.91792 0.58359 0.24878 1.00000
  Sm4 Sm 0.25035 0.91774 0.24878 1.00000
  Sm5 Sm 0.41611 0.74975 0.75121 1.00000
  Sm6 Sm 0.74965 0.08226 0.75122 1.00000
  Sm7 Sm 0.08208 0.41641 0.75122 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Gd2 Gd 0.83344 0.83321 0.50016 1.00000
  Gd3 Gd 0.16656 0.16679 0.49984 1.00000
  Dy1 Dy 0.66664 0.66669 0.00013 1.00000
  Dy2 Dy 0.33336 0.33331 0.99987 1.00000
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