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SrGa(H3Os)2

Alexandria ALEX

Alex-ID: agm008004635 · 空间群: C2/c (#15)

基础信息

化学式
SrGa(H3Os)2
Alex-ID
agm008004635
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
217.57
ų
晶胞参数 a
7.4107
Å
晶胞参数 b
7.4107
Å
晶胞参数 c
4.4344
Å
α 角
87.87
°
β 角
87.87
°
γ 角
116.41
°

组成

元素组成(原子分数)
组成信息
化学式
SrGa(H3Os)2
Sr
2.00 · 10.0%
Ga
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2416
eV/atom
形成能
-0.1534
eV/atom
校正后总能量
-96.3017
eV
原始总能量
-96.3017
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0368
eV
费米能级态密度
9.9472
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_690_spg15

分解产物

SrH8Os Sr2H6Os Ga3Os Os

计算时间

2024-02-08 06:27:41

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: agm008004635).

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 agm008004635
data_agm008004635
_cell_length_a     7.41066
_cell_length_b     7.41066
_cell_length_c     4.43438
_cell_angle_alpha  87.87101
_cell_angle_beta   87.87101
_cell_angle_gamma  116.40673
_cell_volume       217.57456
_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 0.65911 0.34089 0.75000 1.00000
  Sr2 Sr 0.34089 0.65911 0.25000 1.00000
  Ga1 Ga 0.10780 0.89220 0.75000 1.00000
  Ga2 Ga 0.89220 0.10780 0.25000 1.00000
  H1 H 0.61689 0.98410 0.99929 1.00000
  H2 H 0.01590 0.38311 0.50071 1.00000
  H3 H 0.38311 0.01590 0.00071 1.00000
  H4 H 0.98410 0.61689 0.49929 1.00000
  H5 H 0.69824 0.68901 0.54484 1.00000
  H6 H 0.31099 0.30176 0.95516 1.00000
  H7 H 0.30176 0.31099 0.45516 1.00000
  H8 H 0.68901 0.69824 0.04484 1.00000
  H9 H 0.50987 0.82596 0.67676 1.00000
  H10 H 0.17404 0.49013 0.82324 1.00000
  H11 H 0.49013 0.17404 0.32324 1.00000
  H12 H 0.82596 0.50987 0.17676 1.00000
  Os1 Os 0.90690 0.74519 0.27381 1.00000
  Os2 Os 0.25481 0.09310 0.22619 1.00000
  Os3 Os 0.09310 0.25481 0.72619 1.00000
  Os4 Os 0.74519 0.90690 0.77381 1.00000
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