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Sr3(H6Ir)2

Alexandria ALEX

Alex-ID: agm006249707 · 空间群: P-3m1 (#164)

基础信息

化学式
Sr3(H6Ir)2
Alex-ID
agm006249707
元素数
3
位点数
17
空间群
P-3m1 (#164)
晶系
trigonal
体积
195.17
ų
晶胞参数 a
5.1769
Å
晶胞参数 b
5.1769
Å
晶胞参数 c
8.4089
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3(H6Ir)2
Sr
3.00 · 17.6%
H
12.00 · 70.6%
Ir
2.00 · 11.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6679
eV/atom
校正后总能量
-73.0217
eV
原始总能量
-73.0217
eV

电子结构

间接带隙
3.2920
eV
直接带隙
3.3892
eV
费米能级态密度
0.0000
总磁矩
0.1460
μB

其他信息

原型 ID

A2B3C12_92_spg164

分解产物

Sr3(H6Ir)2

计算时间

2024-02-19 10:50:25

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: agm006249707).

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 agm006249707
data_agm006249707
_cell_length_a     5.17693
_cell_length_b     5.17693
_cell_length_c     8.40893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       195.17128
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.33333 0.66667 0.63937 1.00000
  Sr3 Sr 0.66667 0.33333 0.36063 1.00000
  H1 H 0.82220 0.64440 0.64206 1.00000
  H2 H 0.35560 0.17780 0.64206 1.00000
  H3 H 0.82220 0.17780 0.64206 1.00000
  H4 H 0.17780 0.35560 0.35794 1.00000
  H5 H 0.64440 0.82220 0.35794 1.00000
  H6 H 0.17780 0.82220 0.35794 1.00000
  H7 H 0.48450 0.51550 0.12683 1.00000
  H8 H 0.48450 0.96901 0.12683 1.00000
  H9 H 0.03099 0.51550 0.12683 1.00000
  H10 H 0.51550 0.48450 0.87317 1.00000
  H11 H 0.51550 0.03099 0.87317 1.00000
  H12 H 0.96901 0.48450 0.87317 1.00000
  Ir1 Ir 0.33333 0.66667 0.24366 1.00000
  Ir2 Ir 0.66667 0.33333 0.75634 1.00000
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