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SrAlGeH

Alexandria ALEX

Alex-ID: agm007590337 · 空间群: R-3m (#166)

基础信息

化学式
SrAlGeH
Alex-ID
agm007590337
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
168.44
ų
晶胞参数 a
11.1181
Å
晶胞参数 b
11.1181
Å
晶胞参数 c
11.1181
Å
α 角
21.96
°
β 角
21.96
°
γ 角
21.96
°

组成

元素组成(原子分数)
组成信息
化学式
SrAlGeH
Sr
2.00 · 25.0%
Al
2.00 · 25.0%
Ge
2.00 · 25.0%
H
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0814
eV/atom
形成能
-0.4601
eV/atom
校正后总能量
-30.2653
eV
原始总能量
-30.2653
eV

电子结构

间接带隙
0.2008
eV
直接带隙
0.2229
eV
费米能级态密度
0.7870
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1526_spg166

分解产物

SrAlGeH

计算时间

2024-04-22 09:40:59.833046

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: agm007590337).

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 agm007590337
data_agm007590337
_cell_length_a     11.11811
_cell_length_b     11.11811
_cell_length_c     11.11811
_cell_angle_alpha  21.95708
_cell_angle_beta   21.95708
_cell_angle_gamma  21.95708
_cell_volume       168.43899
_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 0.61504 0.61504 0.61504 1.00000
  Sr2 Sr 0.38496 0.38496 0.38496 1.00000
  Al1 Al 0.80487 0.80487 0.80487 1.00000
  Al2 Al 0.19513 0.19513 0.19513 1.00000
  Ge1 Ge 0.11418 0.11418 0.11418 1.00000
  Ge2 Ge 0.88582 0.88582 0.88582 1.00000
  H1 H 0.69228 0.69228 0.69228 1.00000
  H2 H 0.30772 0.30772 0.30772 1.00000
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