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Sc(H2Rh)4

Alexandria ALEX

Alex-ID: agm006567375 · 空间群: P-1 (#2)

基础信息

化学式
Sc(H2Rh)4
Alex-ID
agm006567375
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
106.27
ų
晶胞参数 a
4.9174
Å
晶胞参数 b
5.7674
Å
晶胞参数 c
5.0565
Å
α 角
122.92
°
β 角
108.06
°
γ 角
97.33
°

组成

元素组成(原子分数)
组成信息
化学式
Sc(H2Rh)4
Sc
1.00 · 7.7%
H
8.00 · 61.5%
Rh
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0507
eV/atom
形成能
-0.2633
eV/atom
校正后总能量
-65.0775
eV
原始总能量
-65.0775
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
3.8665
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_134_spg12

分解产物

ScH11Rh5 ScH4Rh3 ScH3Rh

计算时间

2024-02-29 23:14:46.970670

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: agm006567375).

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 agm006567375
data_agm006567375
_cell_length_a     4.91739
_cell_length_b     5.76736
_cell_length_c     5.05645
_cell_angle_alpha  122.92177
_cell_angle_beta   108.06165
_cell_angle_gamma  97.33289
_cell_volume       106.27158
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.42554 0.64745 0.98495 1.00000
  H2 H 0.93440 0.53143 0.82129 1.00000
  H3 H 0.43230 0.91964 0.73791 1.00000
  H4 H 0.89333 0.94644 0.67976 1.00000
  H5 H 0.10667 0.05356 0.32024 1.00000
  H6 H 0.56770 0.08036 0.26209 1.00000
  H7 H 0.06560 0.46857 0.17871 1.00000
  H8 H 0.57446 0.35255 0.01505 1.00000
  Rh1 Rh 0.18834 0.83530 0.87691 1.00000
  Rh2 Rh 0.81166 0.16470 0.12309 1.00000
  Rh3 Rh 0.16290 0.30095 0.81307 1.00000
  Rh4 Rh 0.83710 0.69905 0.18693 1.00000
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