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SrSc(H3Au)2

Alexandria ALEX

Alex-ID: agm007465569 · 空间群: C2/c (#15)

基础信息

化学式
SrSc(H3Au)2
Alex-ID
agm007465569
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
230.26
ų
晶胞参数 a
6.1965
Å
晶胞参数 b
6.2937
Å
晶胞参数 c
6.3001
Å
α 角
97.48
°
β 角
102.41
°
γ 角
102.45
°

组成

元素组成(原子分数)
组成信息
化学式
SrSc(H3Au)2
Sr
2.00 · 10.0%
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0827
eV/atom
形成能
-0.4148
eV/atom
校正后总能量
-76.3243
eV
原始总能量
-76.3243
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
4.6305
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

SrAu5 Sr2(H2Au)3 ScH3 H6Au

计算时间

2025-05-27 04:57:38

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: agm007465569).

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 agm007465569
data_agm007465569
_cell_length_a     6.19648
_cell_length_b     6.29370
_cell_length_c     6.30005
_cell_angle_alpha  97.48061
_cell_angle_beta   102.41133
_cell_angle_gamma  102.44843
_cell_volume       230.26257
_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
  Sr1 Sr 0.24982 0.17281 0.82728 1.00000
  Sr2 Sr 0.75018 0.82719 0.17272 1.00000
  Sc1 Sc 0.24931 0.57539 0.42369 1.00000
  Sc2 Sc 0.75069 0.42461 0.57631 1.00000
  H1 H 0.14432 0.89862 0.44101 1.00000
  H2 H 0.35610 0.55778 0.10293 1.00000
  H3 H 0.85568 0.10138 0.55899 1.00000
  H4 H 0.64390 0.44222 0.89707 1.00000
  H5 H 0.05366 0.22348 0.19124 1.00000
  H6 H 0.44471 0.80809 0.77646 1.00000
  H7 H 0.94634 0.77652 0.80876 1.00000
  H8 H 0.55529 0.19191 0.22354 1.00000
  H9 H 0.41236 0.36944 0.56795 1.00000
  H10 H 0.08641 0.42815 0.62695 1.00000
  H11 H 0.58764 0.63056 0.43205 1.00000
  H12 H 0.91359 0.57185 0.37305 1.00000
  Au1 Au 0.83511 0.32298 0.05259 1.00000
  Au2 Au 0.66362 0.94502 0.67619 1.00000
  Au3 Au 0.16489 0.67702 0.94741 1.00000
  Au4 Au 0.33638 0.05498 0.32381 1.00000
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