Sc6Ir3PtRh2

Alexandria ALEX

Alex-ID: agm044882104 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Sc6Ir3PtRh2

Alex-ID

agm044882104

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

204.41

Å³

晶胞参数 a

7.9226

晶胞参数 b

7.9226

晶胞参数 c

7.9226

α 角

146.51

β 角

131.25

γ 角

60.45

组成

元素组成（原子分数）

组成信息

化学式

Sc6Ir3PtRh2

6.00 · 50.0%

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0128

eV/atom

形成能

-1.0616

eV/atom

校正后总能量

-98.1021

原始总能量

-98.1021

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.8516

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C3D6_208_spg12

分解产物

Sc6Ir2Pt3Rh Sc3IrRh2 Sc3Ir2Rh

计算时间

2024-11-29 14:38:34.930827

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: agm044882104).

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 agm044882104
data_agm044882104
_cell_length_a     7.92257
_cell_length_b     7.92257
_cell_length_c     7.92257
_cell_angle_alpha  146.50524
_cell_angle_beta   131.24513
_cell_angle_gamma  60.44767
_cell_volume       204.41395
_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 0.58079 0.83228 0.74850 1.00000
  Sc2 Sc 0.91622 0.16772 0.74850 1.00000
  Sc3 Sc 0.41921 0.16772 0.25150 1.00000
  Sc4 Sc 0.25325 0.50000 0.75325 1.00000
  Sc5 Sc 0.74675 0.50000 0.24675 1.00000
  Sc6 Sc 0.08378 0.83228 0.25150 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.83354 0.33354 0.50000 1.00000
  Ir3 Ir 0.16646 0.66646 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33354 0.33354 0.00000 1.00000
  Rh2 Rh 0.66646 0.66646 0.00000 1.00000

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