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ScCu2H6S

Alexandria ALEX

Alex-ID: agm007669075 · 空间群: C2/m (#12)

基础信息

化学式
ScCu2H6S
Alex-ID
agm007669075
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
93.77
ų
晶胞参数 a
3.9198
Å
晶胞参数 b
4.9760
Å
晶胞参数 c
5.7248
Å
α 角
115.54
°
β 角
108.57
°
γ 角
91.41
°

组成

元素组成(原子分数)
组成信息
化学式
ScCu2H6S
Sc
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
S
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3650
eV/atom
形成能
-0.1438
eV/atom
校正后总能量
-39.6554
eV
原始总能量
-38.9919
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
2.0818
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2680_spg12

分解产物

CuH4 ScHS Cu

计算时间

2024-08-07 22:31:55.952918

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: agm007669075).

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 agm007669075
data_agm007669075
_cell_length_a     3.91978
_cell_length_b     4.97604
_cell_length_c     5.72485
_cell_angle_alpha  115.54298
_cell_angle_beta   108.57276
_cell_angle_gamma  91.41141
_cell_volume       93.77410
_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 0.50000 0.00000 1.00000
  Cu1 Cu 0.38005 0.23808 0.48290 1.00000
  Cu2 Cu 0.61995 0.76192 0.51710 1.00000
  H1 H 0.76613 0.44517 0.53994 1.00000
  H2 H 0.40259 0.40114 0.81180 1.00000
  H3 H 0.77392 0.11569 0.54533 1.00000
  H4 H 0.23387 0.55483 0.46006 1.00000
  H5 H 0.59741 0.59886 0.18820 1.00000
  H6 H 0.22608 0.88431 0.45467 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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