Sc5Ga5Co2

Alexandria ALEX

Alex-ID: agm028699088 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Sc5Ga5Co2

Alex-ID

agm028699088

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

209.42

Å³

晶胞参数 a

7.3620

晶胞参数 b

7.3620

晶胞参数 c

7.3620

α 角

145.71

β 角

106.88

γ 角

83.30

组成

元素组成（原子分数）

组成信息

化学式

Sc5Ga5Co2

5.00 · 41.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0178

eV/atom

形成能

-0.5735

eV/atom

校正后总能量

-67.9344

原始总能量

-67.9343

电子结构

间接带隙

0.0000

直接带隙

0.0278

费米能级态密度

9.2930

总磁矩

-0.0044

μB

其他信息

原型 ID

A2B5C5_15_spg12

分解产物

Sc3(Ga2Co)2 Sc11Ga9Co4 Sc3Ga5Co

计算时间

2025-01-03 10:40:02

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: agm028699088).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm028699088
data_agm028699088
_cell_length_a     7.36197
_cell_length_b     7.36197
_cell_length_c     7.36197
_cell_angle_alpha  145.70673
_cell_angle_beta   106.88453
_cell_angle_gamma  83.30359
_cell_volume       209.41631
_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 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.96721 0.15082 0.81639 1.00000
  Sc3 Sc 0.33443 0.15082 0.18361 1.00000
  Sc4 Sc 0.66557 0.84918 0.81639 1.00000
  Sc5 Sc 0.03279 0.84918 0.18361 1.00000
  Ga1 Ga 0.29521 0.50000 0.79521 1.00000
  Ga2 Ga 0.75517 0.25517 0.50000 1.00000
  Ga3 Ga 0.24483 0.74483 0.50000 1.00000
  Ga4 Ga 0.70479 0.50000 0.20479 1.00000
  Ga5 Ga 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.65442 0.65442 0.00000 1.00000
  Co2 Co 0.34558 0.34558 0.00000 1.00000

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