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ScH7(IrRh)2

Alexandria ALEX

Alex-ID: agm006722802 · 空间群: Cm (#8)

基础信息

化学式
ScH7(IrRh)2
Alex-ID
agm006722802
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
113.55
ų
晶胞参数 a
4.1730
Å
晶胞参数 b
4.7029
Å
晶胞参数 c
7.1946
Å
α 角
64.65
°
β 角
73.35
°
γ 角
63.68
°

组成

元素组成(原子分数)
组成信息
化学式
ScH7(IrRh)2
Sc
1.00 · 8.3%
H
7.00 · 58.3%
Ir
2.00 · 16.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1417
eV/atom
形成能
-0.2130
eV/atom
校正后总能量
-63.9908
eV
原始总能量
-63.9908
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0611
eV
费米能级态密度
2.8131
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_476_spg8

分解产物

Ir2Rh5 Ir3Rh4 H8Rh3 ScH6Ir

计算时间

2024-02-24 21:42:36

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: agm006722802).

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 agm006722802
data_agm006722802
_cell_length_a     4.17302
_cell_length_b     4.70292
_cell_length_c     7.19461
_cell_angle_alpha  64.64556
_cell_angle_beta   73.34589
_cell_angle_gamma  63.68132
_cell_volume       113.55134
_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 0.19649 0.23136 0.37901 1.00000
  H1 H 0.28217 0.73428 0.70404 1.00000
  H2 H 0.79289 0.19985 0.65320 1.00000
  H3 H 0.34570 0.20701 0.65600 1.00000
  H4 H 0.16311 0.74099 0.41554 1.00000
  H5 H 0.68465 0.74204 0.41705 1.00000
  H6 H 0.82768 0.43581 0.89621 1.00000
  H7 H 0.70575 0.28657 0.30517 1.00000
  Ir1 Ir 0.07966 0.01689 0.82108 1.00000
  Ir2 Ir 0.91883 0.93810 0.22576 1.00000
  Rh1 Rh 0.63882 0.65146 0.07133 1.00000
  Rh2 Rh 0.36426 0.31563 0.95560 1.00000
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