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MgSi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007480103 · 空间群: P1 (#1)

基础信息

化学式
MgSi(H4Pd)2
Alex-ID
agm007480103
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
138.38
ų
晶胞参数 a
5.2004
Å
晶胞参数 b
4.8968
Å
晶胞参数 c
6.4309
Å
α 角
104.12
°
β 角
75.92
°
γ 角
118.21
°

组成

元素组成(原子分数)
组成信息
化学式
MgSi(H4Pd)2
Mg
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1914
eV/atom
形成能
-0.0991
eV/atom
校正后总能量
-44.5099
eV
原始总能量
-44.5099
eV

电子结构

间接带隙
1.5172
eV
直接带隙
1.9342
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1982_spg1

分解产物

Mg6Si7Pd16 Mg2SiPd5 MgPd SiH20

计算时间

2024-02-09 10:17:58

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: agm007480103).

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 agm007480103
data_agm007480103
_cell_length_a     5.20040
_cell_length_b     4.89681
_cell_length_c     6.43095
_cell_angle_alpha  104.11591
_cell_angle_beta   75.91976
_cell_angle_gamma  118.20571
_cell_volume       138.38343
_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 0.97060 0.32565 0.05095 1.00000
  Si1 Si 0.42467 0.19066 0.47143 1.00000
  H1 H 0.69997 0.49524 0.50478 1.00000
  H2 H 0.72634 0.59552 0.05753 1.00000
  H3 H 0.18522 0.27745 0.47271 1.00000
  H4 H 0.38668 0.56436 0.91620 1.00000
  H5 H 0.13155 0.72192 0.25911 1.00000
  H6 H 0.77216 0.14633 0.79749 1.00000
  H7 H 0.83995 0.00421 0.23120 1.00000
  H8 H 0.31660 0.02800 0.68744 1.00000
  Pd1 Pd 0.48851 0.81840 0.19178 1.00000
  Pd2 Pd 0.55772 0.33226 0.85937 1.00000
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