导航

HEAS Data Platform · 材料科学计算数据库

Sc2CrCo2B2Ru3

Alexandria ALEX

Alex-ID: agm010782201 · 空间群: P2/m (#10)

基础信息

化学式
Sc2CrCo2B2Ru3
Alex-ID
agm010782201
元素数
5
位点数
20
空间群
P2/m (#10)
晶系
monoclinic
体积
246.21
ų
晶胞参数 a
2.9848
Å
晶胞参数 b
9.0228
Å
晶胞参数 c
9.1422
Å
α 角
89.66
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2CrCo2B2Ru3
Sc
4.00 · 20.0%
Cr
2.00 · 10.0%
Co
4.00 · 20.0%
B
4.00 · 20.0%
Ru
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0112
eV/atom
形成能
-0.4683
eV/atom
校正后总能量
-164.7987
eV
原始总能量
-164.7987
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
11.5967
总磁矩
1.3328
μB

其他信息

原型 ID

AB2C2D2E3_4_spg10

分解产物

Sc2Co3Ru Sc2CrCo(BRu2)2 ScCo3B2 Cr2B Co

计算时间

2024-04-06 15:35:21

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: agm010782201).

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 agm010782201
data_agm010782201
_cell_length_a     2.98484
_cell_length_b     9.02279
_cell_length_c     9.14223
_cell_angle_alpha  89.66152
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.21079
_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 0.00000 0.82351 0.67328 1.00000
  Sc2 Sc 0.00000 0.17649 0.32672 1.00000
  Sc3 Sc 0.00000 0.67654 0.17831 1.00000
  Sc4 Sc 0.00000 0.32346 0.82169 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.27782 0.56369 1.00000
  Co4 Co 0.50000 0.72218 0.43631 1.00000
  B1 B 0.00000 0.38567 0.11561 1.00000
  B2 B 0.00000 0.61433 0.88439 1.00000
  B3 B 0.00000 0.12373 0.61075 1.00000
  B4 B 0.00000 0.87627 0.38925 1.00000
  Ru1 Ru 0.50000 0.21602 0.06598 1.00000
  Ru2 Ru 0.50000 0.78398 0.93402 1.00000
  Ru3 Ru 0.50000 0.43690 0.28578 1.00000
  Ru4 Ru 0.50000 0.56310 0.71422 1.00000
  Ru5 Ru 0.50000 0.93253 0.22233 1.00000
  Ru6 Ru 0.50000 0.06747 0.77767 1.00000
获取直接链接