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MgSn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007604241 · 空间群: P1 (#1)

基础信息

化学式
MgSn(H4Rh)2
Alex-ID
agm007604241
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
111.74
ų
晶胞参数 a
5.5211
Å
晶胞参数 b
4.9575
Å
晶胞参数 c
5.3411
Å
α 角
84.25
°
β 角
85.06
°
γ 角
50.22
°

组成

元素组成(原子分数)
组成信息
化学式
MgSn(H4Rh)2
Mg
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0956
eV/atom
形成能
-0.1518
eV/atom
校正后总能量
-48.0404
eV
原始总能量
-48.0404
eV

电子结构

间接带隙
0.2520
eV
直接带隙
0.8366
eV
费米能级态密度
0.0781
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2006_spg8

分解产物

Mg2H7Rh Sn2(H2Rh)3 H2

计算时间

2024-03-16 04:13:03.211318

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: agm007604241).

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 agm007604241
data_agm007604241
_cell_length_a     5.52110
_cell_length_b     4.95752
_cell_length_c     5.34106
_cell_angle_alpha  84.25424
_cell_angle_beta   85.06177
_cell_angle_gamma  50.22306
_cell_volume       111.74224
_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 0.08815 0.56312 0.62496 1.00000
  Sn1 Sn 0.76233 0.44445 0.30309 1.00000
  H1 H 0.20984 0.81643 0.41380 1.00000
  H2 H 0.82408 0.85473 0.19181 1.00000
  H3 H 0.53540 0.08120 0.61071 1.00000
  H4 H 0.34988 0.32719 0.19175 1.00000
  H5 H 0.41497 0.47794 0.86494 1.00000
  H6 H 0.73001 0.63152 0.85626 1.00000
  H7 H 0.22522 0.07400 0.93910 1.00000
  H8 H 0.90965 0.99000 0.85983 1.00000
  Rh1 Rh 0.18993 0.76213 0.11491 1.00000
  Rh2 Rh 0.57099 0.02327 0.92517 1.00000
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