导航

HEAS Data Platform · 材料科学计算数据库

Sm3YCo4B

Alexandria ALEX

Alex-ID: agm085697271 · 空间群: P1 (#1)

基础信息

化学式
Sm3YCo4B
Alex-ID
agm085697271
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
175.17
ų
晶胞参数 a
5.4137
Å
晶胞参数 b
5.5719
Å
晶胞参数 c
6.6270
Å
α 角
67.45
°
β 角
74.92
°
γ 角
74.62
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3YCo4B
Sm
3.00 · 33.3%
Y
1.00 · 11.1%
Co
4.00 · 44.4%
B
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1880
eV/atom
形成能
-0.0627
eV/atom
校正后总能量
-56.3707
eV
原始总能量
-56.3707
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
9.6039
总磁矩
0.0105
μB

其他信息

原型 ID

ABC3D4_350_spg1

分解产物

Sm5Co2 SmCo YCo Y(CoB)2

计算时间

2025-02-23 00:13:58

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: agm085697271).

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 agm085697271
data_agm085697271
_cell_length_a     5.41373
_cell_length_b     5.57189
_cell_length_c     6.62702
_cell_angle_alpha  67.45413
_cell_angle_beta   74.92325
_cell_angle_gamma  74.62007
_cell_volume       175.17292
_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 0.44536 0.39183 0.01181 1.00000
  Sm2 Sm 0.32720 0.70582 0.42915 1.00000
  Sm3 Sm 0.70453 0.05956 0.52378 1.00000
  Y1 Y 0.09295 0.03677 0.90266 1.00000
  Co1 Co 0.91519 0.61975 0.85748 1.00000
  Co2 Co 0.87063 0.62595 0.22729 1.00000
  Co3 Co 0.17377 0.24438 0.43047 1.00000
  Co4 Co 0.82987 0.48689 0.60804 1.00000
  B1 B 0.64048 0.82904 0.00932 1.00000
获取直接链接