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Sr2MgH6Ir

Alexandria ALEX

Alex-ID: agm008239509 · 空间群: R-3m (#166)

基础信息

化学式
Sr2MgH6Ir
Alex-ID
agm008239509
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
321.07
ų
晶胞参数 a
14.9875
Å
晶胞参数 b
14.9875
Å
晶胞参数 c
14.9875
Å
α 角
19.29
°
β 角
19.29
°
γ 角
19.29
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2MgH6Ir
Sr
4.00 · 20.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Ir
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1257
eV/atom
形成能
-0.4884
eV/atom
校正后总能量
-76.3137
eV
原始总能量
-76.3137
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
2.5642
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_394_spg166

分解产物

Mg3Ir SrH2 Sr3(H6Ir)2

计算时间

2024-05-29 08:29:04.183586

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: agm008239509).

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 agm008239509
data_agm008239509
_cell_length_a     14.98750
_cell_length_b     14.98750
_cell_length_c     14.98750
_cell_angle_alpha  19.28669
_cell_angle_beta   19.28669
_cell_angle_gamma  19.28669
_cell_volume       321.07236
_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 0.86643 0.86643 0.86643 1.00000
  Sr2 Sr 0.13357 0.13357 0.13357 1.00000
  Sr3 Sr 0.69978 0.69978 0.69978 1.00000
  Sr4 Sr 0.30022 0.30022 0.30022 1.00000
  Mg1 Mg 0.57998 0.57998 0.57998 1.00000
  Mg2 Mg 0.42002 0.42002 0.42002 1.00000
  H1 H 0.36178 0.36178 0.84176 1.00000
  H2 H 0.36178 0.84176 0.36178 1.00000
  H3 H 0.84176 0.36178 0.36178 1.00000
  H4 H 0.63822 0.63822 0.15824 1.00000
  H5 H 0.63822 0.15824 0.63822 1.00000
  H6 H 0.15824 0.63822 0.63822 1.00000
  H7 H 0.18082 0.18082 0.70430 1.00000
  H8 H 0.18082 0.70430 0.18082 1.00000
  H9 H 0.70430 0.18082 0.18082 1.00000
  H10 H 0.81918 0.81918 0.29570 1.00000
  H11 H 0.81918 0.29570 0.81918 1.00000
  H12 H 0.29570 0.81918 0.81918 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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