导航

HEAS Data Platform · 材料科学计算数据库

ScIrRh

Alexandria ALEX

Alex-ID: agm005657227 · 空间群: P6_3/mmc (#194)

基础信息

化学式
ScIrRh
Alex-ID
agm005657227
元素数
3
位点数
6
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
94.72
ų
晶胞参数 a
4.4740
Å
晶胞参数 b
5.4638
Å
晶胞参数 c
4.4740
Å
α 角
90.00
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScIrRh
Sc
2.00 · 33.3%
Ir
2.00 · 33.3%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1308
eV/atom
形成能
-0.6356
eV/atom
校正后总能量
-48.9016
eV
原始总能量
-48.9016
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
4.9857
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3_spg194

分解产物

Sc3IrRh2 ScIr2 ScRh3

计算时间

2023-06-18 09:44:12.341500

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: agm005657227).

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 agm005657227
data_agm005657227
_cell_length_a     4.47399
_cell_length_b     5.46384
_cell_length_c     4.47401
_cell_angle_alpha  90.00000
_cell_angle_beta   119.99979
_cell_angle_gamma  90.00000
_cell_volume       94.71558
_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 0.66675 0.75000 0.83349 1.00000
  Sc2 Sc 0.33325 0.25000 0.16651 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33341 0.75000 0.16682 1.00000
  Rh2 Rh 0.66659 0.25000 0.83318 1.00000
获取直接链接