导航

HEAS Data Platform · 材料科学计算数据库

Sc4Co7Ge9

Alexandria ALEX

Alex-ID: agm008596347 · 空间群: C2 (#5)

基础信息

化学式
Sc4Co7Ge9
Alex-ID
agm008596347
元素数
3
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
302.37
ų
晶胞参数 a
7.9455
Å
晶胞参数 b
7.9455
Å
晶胞参数 c
5.4267
Å
α 角
72.13
°
β 角
72.13
°
γ 角
96.31
°

组成

元素组成(原子分数)
组成信息
化学式
Sc4Co7Ge9
Sc
4.00 · 20.0%
Co
7.00 · 35.0%
Ge
9.00 · 45.0%

能量与稳定性

凸包上方能量
0.0613
eV/atom
形成能
-0.4722
eV/atom
校正后总能量
-126.1935
eV
原始总能量
-126.1935
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0585
eV
费米能级态密度
10.4235
总磁矩
1.0599
μB

其他信息

原型 ID

A4B7C9_4_spg5

分解产物

Sc4Co4Ge7 Sc(Co2Ge3)2 Sc4Co7Ge6

计算时间

2024-05-15 13:51:11.530235

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: agm008596347).

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 agm008596347
data_agm008596347
_cell_length_a     7.94555
_cell_length_b     7.94555
_cell_length_c     5.42669
_cell_angle_alpha  72.13232
_cell_angle_beta   72.13232
_cell_angle_gamma  96.31248
_cell_volume       302.36602
_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
  Sc1 Sc 0.62568 0.91595 0.47837 1.00000
  Sc2 Sc 0.37341 0.07892 0.01191 1.00000
  Sc3 Sc 0.08405 0.37432 0.52163 1.00000
  Sc4 Sc 0.92108 0.62659 0.98809 1.00000
  Co1 Co 0.23465 0.95225 0.62860 1.00000
  Co2 Co 0.76206 0.04694 0.87636 1.00000
  Co3 Co 0.04775 0.76535 0.37140 1.00000
  Co4 Co 0.95306 0.23794 0.12364 1.00000
  Co5 Co 0.49599 0.50401 0.50000 1.00000
  Co6 Co 0.51122 0.48878 0.00000 1.00000
  Co7 Co 0.28399 0.71601 0.00000 1.00000
  Ge1 Ge 0.40740 0.23513 0.42965 1.00000
  Ge2 Ge 0.57418 0.76449 0.06229 1.00000
  Ge3 Ge 0.76487 0.59260 0.57035 1.00000
  Ge4 Ge 0.23551 0.42582 0.93771 1.00000
  Ge5 Ge 0.01300 0.98700 0.00000 1.00000
  Ge6 Ge 0.98717 0.01283 0.50000 1.00000
  Ge7 Ge 0.70883 0.29117 0.00000 1.00000
  Ge8 Ge 0.72486 0.27514 0.50000 1.00000
  Ge9 Ge 0.29139 0.70861 0.50000 1.00000
获取直接链接