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Sm(HoBi2)2

Alexandria ALEX

Alex-ID: agm003455014 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Sm(HoBi2)2
Alex-ID
agm003455014
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
438.78
ų
晶胞参数 a
4.5150
Å
晶胞参数 b
6.1180
Å
晶胞参数 c
17.0908
Å
α 角
90.00
°
β 角
90.00
°
γ 角
111.65
°

组成

元素组成（原子分数）
组成信息
化学式
Sm(HoBi2)2
Sm
2.00 · 14.3%
Ho
4.00 · 28.6%
Bi
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1323
eV/atom
形成能
-0.6103
eV/atom
校正后总能量
-67.3525
eV
原始总能量
-67.3525
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.2668
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_960_spg63

分解产物

SmHo2Bi3 Bi

计算时间

2022-02-19 21:00:23.565938

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: agm003455014).

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 agm003455014
data_agm003455014
_cell_length_a     4.51497
_cell_length_b     6.11803
_cell_length_c     17.09076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.65331
_cell_volume       438.77932
_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 0.55535 0.11071 0.75000 1.00000
  Sm2 Sm 0.44465 0.88929 0.25000 1.00000
  Ho1 Ho 0.15970 0.31940 0.42554 1.00000
  Ho2 Ho 0.84030 0.68060 0.92554 1.00000
  Ho3 Ho 0.15970 0.31940 0.07446 1.00000
  Ho4 Ho 0.84030 0.68060 0.57446 1.00000
  Bi1 Bi 0.85017 0.70034 0.12012 1.00000
  Bi2 Bi 0.85017 0.70034 0.37988 1.00000
  Bi3 Bi 0.14983 0.29966 0.87988 1.00000
  Bi4 Bi 0.14983 0.29966 0.62012 1.00000
  Bi5 Bi 0.84623 0.69246 0.75000 1.00000
  Bi6 Bi 0.15377 0.30754 0.25000 1.00000
  Bi7 Bi 0.50000 0.00000 0.00000 1.00000
  Bi8 Bi 0.50000 0.00000 0.50000 1.00000
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