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SrMgH6Ir

Alexandria ALEX

Alex-ID: agm005098720 · 空间群: P312 (#149)

基础信息

化学式
SrMgH6Ir
Alex-ID
agm005098720
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
99.36
ų
晶胞参数 a
4.8514
Å
晶胞参数 b
4.8514
Å
晶胞参数 c
4.8748
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrMgH6Ir
Sr
1.00 · 11.1%
Mg
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0967
eV/atom
形成能
-0.4705
eV/atom
校正后总能量
-35.8184
eV
原始总能量
-35.8184
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
0.4345
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Mg2H5Ir SrMgH4 Mg2H4Ir Sr3(H6Ir)2

计算时间

2022-12-15 14:02:17.046515

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: agm005098720).

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 agm005098720
data_agm005098720
_cell_length_a     4.85144
_cell_length_b     4.85145
_cell_length_c     4.87483
_cell_angle_alpha  89.99992
_cell_angle_beta   89.99999
_cell_angle_gamma  59.99750
_cell_volume       99.36229
_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 0.99998 0.00000 0.99989 1.00000
  Mg1 Mg 0.66664 0.66667 0.49994 1.00000
  H1 H 0.04596 0.39563 0.26729 1.00000
  H2 H 0.39580 0.04592 0.73273 1.00000
  H3 H 0.55824 0.39582 0.73272 1.00000
  H4 H 0.04588 0.55827 0.73273 1.00000
  H5 H 0.39560 0.55840 0.26730 1.00000
  H6 H 0.55839 0.04599 0.26730 1.00000
  Ir1 Ir 0.33328 0.33335 0.50001 1.00000
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