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SmMn2GeH8

Alexandria ALEX

Alex-ID: agm007453386 · 空间群: P1 (#1)

基础信息

化学式
SmMn2GeH8
Alex-ID
agm007453386
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
96.17
ų
晶胞参数 a
4.3986
Å
晶胞参数 b
4.3948
Å
晶胞参数 c
5.9943
Å
α 角
90.95
°
β 角
115.71
°
γ 角
110.06
°

组成

元素组成(原子分数)
组成信息
化学式
SmMn2GeH8
Sm
1.00 · 8.3%
Mn
2.00 · 16.7%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1204
eV/atom
形成能
-0.1948
eV/atom
校正后总能量
-55.9360
eV
原始总能量
-55.9360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0748
eV
费米能级态密度
3.7551
总磁矩
0.6379
μB

其他信息

原型 ID

ABC2D8_757_spg148

分解产物

Mn3GeH SmMnH6 MnGe GeH8

计算时间

2024-02-09 07:23:49

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: agm007453386).

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 agm007453386
data_agm007453386
_cell_length_a     4.39857
_cell_length_b     4.39482
_cell_length_c     5.99430
_cell_angle_alpha  90.94613
_cell_angle_beta   115.71493
_cell_angle_gamma  110.06235
_cell_volume       96.17437
_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
  Sm1 Sm 0.04085 0.49646 0.48563 1.00000
  Mn1 Mn 0.41636 0.71707 0.10781 1.00000
  Mn2 Mn 0.64440 0.25428 0.87115 1.00000
  Ge1 Ge 0.15259 0.12337 0.97373 1.00000
  H1 H 0.59051 0.40490 0.62617 1.00000
  H2 H 0.70451 0.57186 0.07488 1.00000
  H3 H 0.46575 0.53024 0.33658 1.00000
  H4 H 0.97015 0.61271 0.89558 1.00000
  H5 H 0.35150 0.91937 0.29426 1.00000
  H6 H 0.57891 0.86482 0.88987 1.00000
  H7 H 0.82893 0.93746 0.31167 1.00000
  H8 H 0.25551 0.06746 0.63267 1.00000
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