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ScH6PtRh

Alexandria ALEX

Alex-ID: agm007016934 · 空间群: C2/m (#12)

基础信息

化学式
ScH6PtRh
Alex-ID
agm007016934
元素数
4
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
144.81
ų
晶胞参数 a
5.8217
Å
晶胞参数 b
5.8217
Å
晶胞参数 c
5.8515
Å
α 角
61.86
°
β 角
118.14
°
γ 角
119.33
°

组成

元素组成(原子分数)
组成信息
化学式
ScH6PtRh
Sc
2.00 · 11.1%
H
12.00 · 66.7%
Pt
2.00 · 11.1%
Rh
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2271
eV/atom
形成能
-0.1926
eV/atom
校正后总能量
-81.8858
eV
原始总能量
-81.8858
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0336
eV
费米能级态密度
6.0301
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_121_spg74

分解产物

ScH6Rh H10Pt H8Rh3 ScPt3

计算时间

2025-05-27 20:34:57

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: agm007016934).

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 agm007016934
data_agm007016934
_cell_length_a     5.82175
_cell_length_b     5.82175
_cell_length_c     5.85148
_cell_angle_alpha  61.86378
_cell_angle_beta   118.13622
_cell_angle_gamma  119.33385
_cell_volume       144.80695
_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 0.60579 0.39421 0.35897 1.00000
  Sc2 Sc 0.39421 0.60579 0.64103 1.00000
  H1 H 0.59589 0.40411 0.67888 1.00000
  H2 H 0.11361 0.88639 0.35042 1.00000
  H3 H 0.02390 0.35401 0.34955 1.00000
  H4 H 0.64249 0.80200 0.99812 1.00000
  H5 H 0.19800 0.35751 0.99812 1.00000
  H6 H 0.64599 0.97610 0.34955 1.00000
  H7 H 0.40411 0.59589 0.32112 1.00000
  H8 H 0.88639 0.11361 0.64958 1.00000
  H9 H 0.97610 0.64599 0.65045 1.00000
  H10 H 0.35751 0.19800 0.00188 1.00000
  H11 H 0.80200 0.64249 0.00188 1.00000
  H12 H 0.35401 0.02390 0.65045 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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