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Sm2Re2C3

Alexandria ALEX

Alex-ID: agm011276010 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Re2C3
Alex-ID
agm011276010
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
107.45
ų
晶胞参数 a
5.8023
Å
晶胞参数 b
5.8023
Å
晶胞参数 c
5.8012
Å
α 角
76.13
°
β 角
76.13
°
γ 角
34.64
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Re2C3
Sm
2.00 · 28.6%
Re
2.00 · 28.6%
C
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0436
eV/atom
形成能
-0.2018
eV/atom
校正后总能量
-63.4277
eV
原始总能量
-63.4277
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0707
eV
费米能级态密度
3.7854
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_0_spg12

分解产物

Sm2Re2C3

计算时间

2024-07-20 15:39:43.698080

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: agm011276010).

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 agm011276010
data_agm011276010
_cell_length_a     5.80228
_cell_length_b     5.80228
_cell_length_c     5.80119
_cell_angle_alpha  76.13286
_cell_angle_beta   76.13286
_cell_angle_gamma  34.63813
_cell_volume       107.45471
_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 0.39107 0.39107 0.33117 1.00000
  Sm2 Sm 0.60893 0.60893 0.66883 1.00000
  Re1 Re 0.15458 0.15458 0.11125 1.00000
  Re2 Re 0.84542 0.84542 0.88875 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.72120 0.72120 0.23391 1.00000
  C3 C 0.27880 0.27880 0.76609 1.00000
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