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MnAgH5Au

Alexandria ALEX

Alex-ID: agm006807122 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
MnAgH5Au
Alex-ID
agm006807122
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
137.12
ų
晶胞参数 a
5.2266
Å
晶胞参数 b
5.2266
Å
晶胞参数 c
7.3873
Å
α 角
68.51
°
β 角
68.51
°
γ 角
113.73
°

组成

元素组成（原子分数）
组成信息
化学式
MnAgH5Au
Mn
2.00 · 12.5%
Ag
2.00 · 12.5%
H
10.00 · 62.5%
Au
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1949
eV/atom
形成能
0.1411
eV/atom
校正后总能量
-60.7354
eV
原始总能量
-60.7354
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
2.8103
总磁矩
2.4238
μB

其他信息

原型 ID

ABCD5_213_spg15

分解产物

Ag2Au MnH2 H6Au

计算时间

2024-01-27 19:10:43.501031

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: agm006807122).

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 agm006807122
data_agm006807122
_cell_length_a     5.22658
_cell_length_b     5.22658
_cell_length_c     7.38730
_cell_angle_alpha  68.51435
_cell_angle_beta   68.51435
_cell_angle_gamma  113.73467
_cell_volume       137.11896
_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
  Mn1 Mn 0.73949 0.26051 0.25000 1.00000
  Mn2 Mn 0.26051 0.73949 0.75000 1.00000
  Ag1 Ag 0.27447 0.72553 0.25000 1.00000
  Ag2 Ag 0.72553 0.27447 0.75000 1.00000
  H1 H 0.92991 0.07009 0.25000 1.00000
  H2 H 0.07009 0.92991 0.75000 1.00000
  H3 H 0.42804 0.24660 0.22703 1.00000
  H4 H 0.57196 0.75340 0.77297 1.00000
  H5 H 0.75340 0.57196 0.27297 1.00000
  H6 H 0.24660 0.42804 0.72703 1.00000
  H7 H 0.56286 0.18338 0.52661 1.00000
  H8 H 0.43714 0.81662 0.47339 1.00000
  H9 H 0.81662 0.43714 0.97339 1.00000
  H10 H 0.18338 0.56286 0.02661 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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