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Sm5Er5Sb6

Alexandria ALEX

Alex-ID: agm017012807 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Sm5Er5Sb6
Alex-ID
agm017012807
元素数
3
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
449.94
ų
晶胞参数 a
9.0255
Å
晶胞参数 b
9.0255
Å
晶胞参数 c
6.3585
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.69
°

组成

元素组成（原子分数）
组成信息
化学式
Sm5Er5Sb6
Sm
5.00 · 31.3%
Er
5.00 · 31.3%
Sb
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0002
eV/atom
形成能
-0.9273
eV/atom
校正后总能量
-86.0029
eV
原始总能量
-86.0029
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
15.5234
总磁矩
0.0001
μB

其他信息

原型 ID

A5B5C6_3_spg38

分解产物

Sm3Er2Sb3 Er5Sb3

计算时间

2024-12-29 22:33:19

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: agm017012807).

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 agm017012807
data_agm017012807
_cell_length_a     9.02546
_cell_length_b     9.02546
_cell_length_c     6.35848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.69328
_cell_volume       449.94254
_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 0.99918 0.75281 0.50000 1.00000
  Sm2 Sm 0.75281 0.99918 0.50000 1.00000
  Sm3 Sm 0.74979 0.74979 0.00000 1.00000
  Sm4 Sm 0.00102 0.24630 0.00000 1.00000
  Sm5 Sm 0.24630 0.00102 0.00000 1.00000
  Er1 Er 0.66820 0.33311 0.24999 1.00000
  Er2 Er 0.33311 0.66820 0.24999 1.00000
  Er3 Er 0.33311 0.66820 0.75001 1.00000
  Er4 Er 0.66820 0.33311 0.75001 1.00000
  Er5 Er 0.24870 0.24870 0.50000 1.00000
  Sb1 Sb 0.60389 0.60389 0.50000 1.00000
  Sb2 Sb 0.00378 0.39134 0.50000 1.00000
  Sb3 Sb 0.39134 0.00378 0.50000 1.00000
  Sb4 Sb 0.39252 0.39252 0.00000 1.00000
  Sb5 Sb 0.00042 0.60779 0.00000 1.00000
  Sb6 Sb 0.60779 0.00042 0.00000 1.00000
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