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Sm2Ga2Co5

Alexandria ALEX

Alex-ID: agm005226239 · 空间群: R-3m (#166)

基础信息

化学式
Sm2Ga2Co5
Alex-ID
agm005226239
元素数
3
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
276.46
ų
晶胞参数 a
12.0552
Å
晶胞参数 b
12.0552
Å
晶胞参数 c
12.0552
Å
α 角
25.06
°
β 角
25.06
°
γ 角
25.06
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Ga2Co5
Sm
4.00 · 22.2%
Ga
4.00 · 22.2%
Co
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0270
eV/atom
形成能
-0.2709
eV/atom
校正后总能量
-107.1259
eV
原始总能量
-107.1259
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
22.4278
总磁矩
6.3659
μB

其他信息

原型 ID

A2B2C5_78_spg166

分解产物

Sm3(GaCo)4 Sm2Co17 SmGaCo

计算时间

2023-05-07 13:37:14.891070

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: agm005226239).

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 agm005226239
data_agm005226239
_cell_length_a     12.05521
_cell_length_b     12.05521
_cell_length_c     12.05521
_cell_angle_alpha  25.05598
_cell_angle_beta   25.05598
_cell_angle_gamma  25.05598
_cell_volume       276.45922
_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 0.04879 0.04879 0.04879 1.00000
  Sm2 Sm 0.95121 0.95121 0.95121 1.00000
  Sm3 Sm 0.14726 0.14726 0.14726 1.00000
  Sm4 Sm 0.85274 0.85274 0.85274 1.00000
  Ga1 Ga 0.27803 0.27803 0.27803 1.00000
  Ga2 Ga 0.72197 0.72197 0.72197 1.00000
  Ga3 Ga 0.38818 0.38818 0.38818 1.00000
  Ga4 Ga 0.61182 0.61182 0.61182 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.00000 0.50000 1.00000
  Co5 Co 0.60955 0.11287 0.60955 1.00000
  Co6 Co 0.11287 0.60955 0.60955 1.00000
  Co7 Co 0.60955 0.60955 0.11287 1.00000
  Co8 Co 0.39045 0.88713 0.39045 1.00000
  Co9 Co 0.88713 0.39045 0.39045 1.00000
  Co10 Co 0.39045 0.39045 0.88713 1.00000
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