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MgH8Os2Pd

Alexandria ALEX

Alex-ID: agm007197403 · 空间群: P-1 (#2)

基础信息

化学式
MgH8Os2Pd
Alex-ID
agm007197403
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
102.57
ų
晶胞参数 a
5.1349
Å
晶胞参数 b
5.2147
Å
晶胞参数 c
4.9855
Å
α 角
54.27
°
β 角
86.78
°
γ 角
73.09
°

组成

元素组成(原子分数)
组成信息
化学式
MgH8Os2Pd
Mg
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2225
eV/atom
形成能
0.0226
eV/atom
校正后总能量
-54.8942
eV
原始总能量
-54.8942
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1300
eV
费米能级态密度
2.2391
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_351_spg12

分解产物

H4Pd Mg2H6Os Os H2

计算时间

2024-03-16 03:51:38.380275

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: agm007197403).

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 agm007197403
data_agm007197403
_cell_length_a     5.13493
_cell_length_b     5.21466
_cell_length_c     4.98547
_cell_angle_alpha  54.27338
_cell_angle_beta   86.77835
_cell_angle_gamma  73.08887
_cell_volume       102.57087
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.31023 0.42116 0.35263 1.00000
  H2 H 0.24171 0.28563 0.03429 1.00000
  H3 H 0.68977 0.57884 0.64737 1.00000
  H4 H 0.24728 0.70185 0.47950 1.00000
  H5 H 0.75272 0.29815 0.52050 1.00000
  H6 H 0.27543 0.02521 0.65586 1.00000
  H7 H 0.72457 0.97479 0.34414 1.00000
  H8 H 0.75829 0.71437 0.96571 1.00000
  Os1 Os 0.02799 0.32731 0.33463 1.00000
  Os2 Os 0.97201 0.67269 0.66537 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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