导航

HEAS Data Platform · 材料科学计算数据库

Sc4CuIr2

Alexandria ALEX

Alex-ID: agm005980418 · 空间群: R-3m (#166)

基础信息

化学式
Sc4CuIr2
Alex-ID
agm005980418
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
132.83
ų
晶胞参数 a
4.5637
Å
晶胞参数 b
4.5637
Å
晶胞参数 c
7.8211
Å
α 角
73.04
°
β 角
73.04
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc4CuIr2
Sc
4.00 · 57.1%
Cu
1.00 · 14.3%
Ir
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0105
eV/atom
形成能
-0.7186
eV/atom
校正后总能量
-52.2385
eV
原始总能量
-52.2385
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.4309
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_118_spg166

分解产物

Sc3CuIr2 Sc2CuIr Sc11Ir4

计算时间

2023-10-15 17:27:58

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: agm005980418).

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 agm005980418
data_agm005980418
_cell_length_a     4.56372
_cell_length_b     4.56372
_cell_length_c     7.82115
_cell_angle_alpha  73.03692
_cell_angle_beta   73.03692
_cell_angle_gamma  60.00000
_cell_volume       132.82513
_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 0.87197 0.87197 0.38409 1.00000
  Sc2 Sc 0.12803 0.12803 0.61591 1.00000
  Sc3 Sc 0.62100 0.62100 0.13701 1.00000
  Sc4 Sc 0.37900 0.37900 0.86299 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.74750 0.74750 0.75750 1.00000
  Ir2 Ir 0.25250 0.25250 0.24250 1.00000
获取直接链接