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YbSmSe3

Alexandria ALEX

Alex-ID: agm005505769 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
YbSmSe3
Alex-ID
agm005505769
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
267.21
ų
晶胞参数 a
7.0277
Å
晶胞参数 b
7.0277
Å
晶胞参数 c
9.8524
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.69
°

组成

元素组成（原子分数）
组成信息
化学式
YbSmSe3
Yb
2.00 · 20.0%
Sm
2.00 · 20.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0898
eV/atom
形成能
-1.6871
eV/atom
校正后总能量
-50.3134
eV
原始总能量
-50.3134
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
31.1925
总磁矩
0.8714
μB

其他信息

原型 ID

ABC3_11_spg63

分解产物

Sm10Se19 Se YbSe

计算时间

2023-03-20 13:16:57.256999

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: agm005505769).

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 agm005505769
data_agm005505769
_cell_length_a     7.02774
_cell_length_b     7.02774
_cell_length_c     9.85243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.69230
_cell_volume       267.21066
_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
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Yb2 Yb 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.25096 0.74904 0.25000 1.00000
  Sm2 Sm 0.74904 0.25096 0.75000 1.00000
  Se1 Se 0.09590 0.90410 0.75000 1.00000
  Se2 Se 0.90410 0.09590 0.25000 1.00000
  Se3 Se 0.64761 0.35239 0.43191 1.00000
  Se4 Se 0.35239 0.64761 0.56809 1.00000
  Se5 Se 0.64761 0.35239 0.06809 1.00000
  Se6 Se 0.35239 0.64761 0.93191 1.00000
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