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ScH8OsAu2

Alexandria ALEX

Alex-ID: agm007200766 · 空间群: P1 (#1)

基础信息

化学式
ScH8OsAu2
Alex-ID
agm007200766
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
120.36
ų
晶胞参数 a
4.7020
Å
晶胞参数 b
4.9971
Å
晶胞参数 c
6.7402
Å
α 角
78.37
°
β 角
55.38
°
γ 角
67.48
°

组成

元素组成(原子分数)
组成信息
化学式
ScH8OsAu2
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Os
1.00 · 8.3%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1181
eV/atom
形成能
-0.1275
eV/atom
校正后总能量
-51.5645
eV
原始总能量
-51.5645
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
0.8745
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2081_spg1

分解产物

ScH5Os H6Au ScAu4 Os

计算时间

2024-03-06 00:40:49.297896

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: agm007200766).

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 agm007200766
data_agm007200766
_cell_length_a     4.70197
_cell_length_b     4.99710
_cell_length_c     6.74024
_cell_angle_alpha  78.37411
_cell_angle_beta   55.37567
_cell_angle_gamma  67.47921
_cell_volume       120.35662
_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 0.62519 0.59657 0.94431 1.00000
  H1 H 0.43644 0.87279 0.71506 1.00000
  H2 H 0.66922 0.19818 0.15078 1.00000
  H3 H 0.83022 0.41436 0.33773 1.00000
  H4 H 0.09825 0.90313 0.13264 1.00000
  H5 H 0.65255 0.05596 0.86809 1.00000
  H6 H 0.11959 0.24194 0.85429 1.00000
  H7 H 0.66395 0.82519 0.17446 1.00000
  H8 H 0.13334 0.58541 0.89598 1.00000
  Os1 Os 0.98708 0.95167 0.92888 1.00000
  Au1 Au 0.32927 0.62112 0.46617 1.00000
  Au2 Au 0.95492 0.23369 0.53160 1.00000
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