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Sm8Ge6C

Alexandria ALEX

Alex-ID: agm071859628 · 空间群: R-3 (#148)

基础信息

化学式
Sm8Ge6C
Alex-ID
agm071859628
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
394.50
ų
晶胞参数 a
7.5913
Å
晶胞参数 b
7.5913
Å
晶胞参数 c
7.5913
Å
α 角
73.96
°
β 角
73.96
°
γ 角
73.96
°

组成

元素组成(原子分数)
组成信息
化学式
Sm8Ge6C
Sm
8.00 · 53.3%
Ge
6.00 · 40.0%
C
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1365
eV/atom
形成能
-0.6426
eV/atom
校正后总能量
-84.3555
eV
原始总能量
-84.3555
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0554
eV
费米能级态密度
8.6826
总磁矩
0.0003
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Sm4Ge3 C

计算时间

2024-10-05 13:49:30.324083

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: agm071859628).

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 agm071859628
data_agm071859628
_cell_length_a     7.59126
_cell_length_b     7.59126
_cell_length_c     7.59126
_cell_angle_alpha  73.96404
_cell_angle_beta   73.96404
_cell_angle_gamma  73.96404
_cell_volume       394.50169
_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 0.67992 0.67992 0.67992 1.00000
  Sm2 Sm 0.32008 0.32008 0.32008 1.00000
  Sm3 Sm 0.15692 0.69107 0.88647 1.00000
  Sm4 Sm 0.69107 0.88647 0.15692 1.00000
  Sm5 Sm 0.88647 0.15692 0.69107 1.00000
  Sm6 Sm 0.84308 0.30893 0.11353 1.00000
  Sm7 Sm 0.30893 0.11353 0.84308 1.00000
  Sm8 Sm 0.11353 0.84308 0.30893 1.00000
  Ge1 Ge 0.92454 0.52217 0.35192 1.00000
  Ge2 Ge 0.52217 0.35192 0.92454 1.00000
  Ge3 Ge 0.35192 0.92454 0.52217 1.00000
  Ge4 Ge 0.07546 0.47783 0.64808 1.00000
  Ge5 Ge 0.47783 0.64808 0.07546 1.00000
  Ge6 Ge 0.64808 0.07546 0.47783 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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