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MgSn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007604243 · 空间群: P-1 (#2)

基础信息

化学式
MgSn(H4Pd)2
Alex-ID
agm007604243
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
110.84
ų
晶胞参数 a
4.8891
Å
晶胞参数 b
5.1547
Å
晶胞参数 c
6.8204
Å
α 角
114.65
°
β 角
106.24
°
γ 角
118.12
°

组成

元素组成(原子分数)
组成信息
化学式
MgSn(H4Pd)2
Mg
1.00 · 8.3%
Sn
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
0.1738
eV/atom
形成能
-0.0575
eV/atom
校正后总能量
-42.5913
eV
原始总能量
-42.5913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1963
eV
费米能级态密度
2.2533
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1394_spg2

分解产物

SnPd2 MgH6 H2

计算时间

2024-02-08 02:10:13

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: agm007604243).

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 agm007604243
data_agm007604243
_cell_length_a     4.88908
_cell_length_b     5.15466
_cell_length_c     6.82041
_cell_angle_alpha  114.64896
_cell_angle_beta   106.24059
_cell_angle_gamma  118.11653
_cell_volume       110.83840
_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
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  H1 H 0.21581 0.24821 0.41049 1.00000
  H2 H 0.21283 0.39739 0.40321 1.00000
  H3 H 0.78419 0.75179 0.58951 1.00000
  H4 H 0.71960 0.73021 0.21382 1.00000
  H5 H 0.28040 0.26979 0.78618 1.00000
  H6 H 0.56288 0.16654 0.19263 1.00000
  H7 H 0.43712 0.83346 0.80737 1.00000
  H8 H 0.78717 0.60261 0.59679 1.00000
  Pd1 Pd 0.66645 0.33413 0.01299 1.00000
  Pd2 Pd 0.33355 0.66587 0.98701 1.00000
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