SmHo4Co10(B2C)5

Alexandria ALEX

Alex-ID: agm011036780 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

SmHo4Co10(B2C)5

Alex-ID

agm011036780

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

322.96

Å³

晶胞参数 a

5.7307

晶胞参数 b

5.7307

晶胞参数 c

17.4651

α 角

73.88

β 角

73.88

γ 角

36.07

组成

元素组成（原子分数）

组成信息

化学式

SmHo4Co10(B2C)5

1.00 · 3.3%

4.00 · 13.3%

10.00 · 33.3%

5.00 · 16.7%

能量与稳定性

凸包上方能量

0.0328

eV/atom

形成能

-0.4375

eV/atom

校正后总能量

-220.2952

原始总能量

-220.2952

电子结构

间接带隙

0.0000

直接带隙

0.0014

费米能级态密度

24.8252

总磁矩

0.8925

μB

其他信息

原型 ID

AB4C5D10E10_0_spg12

分解产物

Ho(CoB)4 HoCoC2 SmCoC2 Ho(CoB)2 Sm(BC)2

计算时间

2024-10-03 23:06:44.660897

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: agm011036780).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011036780
data_agm011036780
_cell_length_a     5.73074
_cell_length_b     5.73074
_cell_length_c     17.46511
_cell_angle_alpha  73.87546
_cell_angle_beta   73.87546
_cell_angle_gamma  36.06741
_cell_volume       322.96240
_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 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.79710 0.79710 0.70206 1.00000
  Ho2 Ho 0.59901 0.59901 0.90064 1.00000
  Ho3 Ho 0.40099 0.40099 0.09936 1.00000
  Ho4 Ho 0.20290 0.20290 0.29794 1.00000
  Co1 Co 0.69796 0.69796 0.55064 1.00000
  Co2 Co 0.90253 0.90253 0.34837 1.00000
  Co3 Co 0.10142 0.10142 0.14916 1.00000
  Co4 Co 0.29968 0.29968 0.95028 1.00000
  Co5 Co 0.49811 0.49811 0.75132 1.00000
  Co6 Co 0.30204 0.30204 0.44936 1.00000
  Co7 Co 0.50189 0.50189 0.24868 1.00000
  Co8 Co 0.70032 0.70032 0.04972 1.00000
  Co9 Co 0.89858 0.89858 0.85084 1.00000
  Co10 Co 0.09747 0.09747 0.65163 1.00000
  B1 B 0.72015 0.72015 0.42774 1.00000
  B2 B 0.91916 0.91916 0.22746 1.00000
  B3 B 0.11732 0.11732 0.02865 1.00000
  B4 B 0.31556 0.31556 0.82982 1.00000
  B5 B 0.51386 0.51386 0.63076 1.00000
  B6 B 0.27985 0.27985 0.57226 1.00000
  B7 B 0.48614 0.48614 0.36924 1.00000
  B8 B 0.68444 0.68444 0.17018 1.00000
  B9 B 0.88268 0.88268 0.97135 1.00000
  B10 B 0.08084 0.08084 0.77254 1.00000
  C1 C 0.60548 0.60548 0.39615 1.00000
  C2 C 0.80196 0.80196 0.19867 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.19804 0.19804 0.80133 1.00000
  C5 C 0.39452 0.39452 0.60385 1.00000

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