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Sm3(CBr)2

Alexandria ALEX

Alex-ID: agm003304510 · 空间群: P-1 (#2)

基础信息

化学式
Sm3(CBr)2
Alex-ID
agm003304510
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
171.34
ų
晶胞参数 a
3.6803
Å
晶胞参数 b
6.3610
Å
晶胞参数 c
7.6413
Å
α 角
99.09
°
β 角
91.34
°
γ 角
103.60
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3(CBr)2
Sm
3.00 · 42.9%
C
2.00 · 28.6%
Br
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2976
eV/atom
形成能
-0.6850
eV/atom
校正后总能量
-40.7592
eV
原始总能量
-40.7592
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
4.1202
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B2C3_29_spg12

分解产物

Sm2C2Br Sm4C2Br5 Sm2CBr

计算时间

2022-01-23 05:36:52.389705

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: agm003304510).

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 agm003304510
data_agm003304510
_cell_length_a     3.68027
_cell_length_b     6.36098
_cell_length_c     7.64130
_cell_angle_alpha  99.09277
_cell_angle_beta   91.33966
_cell_angle_gamma  103.60470
_cell_volume       171.33756
_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 0.00000 1.00000
  Sm2 Sm 0.78578 0.54923 0.20665 1.00000
  Sm3 Sm 0.21422 0.45077 0.79335 1.00000
  C1 C 0.63750 0.27518 0.94096 1.00000
  C2 C 0.36250 0.72482 0.05904 1.00000
  Br1 Br 0.84453 0.75885 0.62185 1.00000
  Br2 Br 0.15547 0.24115 0.37815 1.00000
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