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ScH12Rh7

Alexandria ALEX

Alex-ID: agm005806594 · 空间群: R-3 (#148)

基础信息

化学式
ScH12Rh7
Alex-ID
agm005806594
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
167.71
ų
晶胞参数 a
5.5390
Å
晶胞参数 b
5.5390
Å
晶胞参数 c
5.5390
Å
α 角
95.19
°
β 角
95.19
°
γ 角
95.19
°

组成

元素组成(原子分数)
组成信息
化学式
ScH12Rh7
Sc
1.00 · 5.0%
H
12.00 · 60.0%
Rh
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.0739
eV/atom
形成能
-0.1595
eV/atom
校正后总能量
-99.8577
eV
原始总能量
-99.8577
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
9.3774
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_61_spg148

分解产物

ScH11Rh5 H8Rh3 Rh

计算时间

2023-07-09 21:16:37.147024

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: agm005806594).

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 agm005806594
data_agm005806594
_cell_length_a     5.53903
_cell_length_b     5.53903
_cell_length_c     5.53903
_cell_angle_alpha  95.19493
_cell_angle_beta   95.19492
_cell_angle_gamma  95.19492
_cell_volume       167.71116
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.86326 0.35247 0.95927 1.00000
  H2 H 0.64753 0.04073 0.13674 1.00000
  H3 H 0.46956 0.18307 0.56422 1.00000
  H4 H 0.81693 0.43578 0.53044 1.00000
  H5 H 0.04073 0.13674 0.64753 1.00000
  H6 H 0.43578 0.53044 0.81693 1.00000
  H7 H 0.56422 0.46956 0.18307 1.00000
  H8 H 0.95927 0.86326 0.35247 1.00000
  H9 H 0.18307 0.56422 0.46956 1.00000
  H10 H 0.53044 0.81693 0.43578 1.00000
  H11 H 0.35247 0.95927 0.86326 1.00000
  H12 H 0.13674 0.64753 0.04073 1.00000
  Rh1 Rh 0.07497 0.45301 0.75701 1.00000
  Rh2 Rh 0.54699 0.24299 0.92503 1.00000
  Rh3 Rh 0.24299 0.92503 0.54699 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
  Rh5 Rh 0.75701 0.07497 0.45301 1.00000
  Rh6 Rh 0.45301 0.75701 0.07497 1.00000
  Rh7 Rh 0.92503 0.54699 0.24299 1.00000
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