Sm2BC2

Alexandria ALEX

Alex-ID: agm005978490 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sm2BC2

Alex-ID

agm005978490

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

165.66

Å³

晶胞参数 a

5.2711

晶胞参数 b

6.6887

晶胞参数 c

6.7433

α 角

126.82

β 角

90.00

γ 角

113.21

组成

元素组成（原子分数）

组成信息

化学式

Sm2BC2

4.00 · 40.0%

2.00 · 20.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.1180

eV/atom

形成能

-0.2356

eV/atom

校正后总能量

-71.5001

原始总能量

-71.5001

电子结构

间接带隙

0.0000

直接带隙

0.0052

费米能级态密度

3.7350

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C2_1952_spg12

分解产物

Sm2BC2

计算时间

2023-08-03 10:17:43.451067

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: agm005978490).

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 agm005978490
data_agm005978490
_cell_length_a     5.27112
_cell_length_b     6.68866
_cell_length_c     6.74328
_cell_angle_alpha  126.82347
_cell_angle_beta   89.99988
_cell_angle_gamma  113.20577
_cell_volume       165.65909
_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 0.34861 0.69713 0.47956 1.00000
  Sm2 Sm 0.65054 0.30097 0.51681 1.00000
  Sm3 Sm 0.90946 0.81883 0.15990 1.00000
  Sm4 Sm 0.08969 0.17928 0.83648 1.00000
  B1 B 0.69690 0.39370 0.14195 1.00000
  B2 B 0.30225 0.60441 0.85442 1.00000
  C1 C 0.82817 0.65625 0.42302 1.00000
  C2 C 0.17098 0.34185 0.57336 1.00000
  C3 C 0.60924 0.21839 0.85579 1.00000
  C4 C 0.38991 0.77971 0.14059 1.00000

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