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MnH3Au

Alexandria ALEX

Alex-ID: agm007408337 · 空间群: P2_1/c (#14)

基础信息

化学式
MnH3Au
Alex-ID
agm007408337
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
168.74
ų
晶胞参数 a
4.5386
Å
晶胞参数 b
6.3205
Å
晶胞参数 c
6.0632
Å
α 角
75.97
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MnH3Au
Mn
4.00 · 20.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1314
eV/atom
形成能
0.0628
eV/atom
校正后总能量
-87.4085
eV
原始总能量
-87.4085
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0682
eV
费米能级态密度
4.9444
总磁矩
10.8213
μB

其他信息

原型 ID

ABC3_4458_spg14

分解产物

H6Au MnH2 MnAu4

计算时间

2024-02-09 05:00:02

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: agm007408337).

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 agm007408337
data_agm007408337
_cell_length_a     4.53858
_cell_length_b     6.32047
_cell_length_c     6.06325
_cell_angle_alpha  75.96553
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.73832
_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 0.74985 0.44370 0.63836 1.00000
  Mn2 Mn 0.25015 0.55630 0.36164 1.00000
  Mn3 Mn 0.24985 0.55630 0.86164 1.00000
  Mn4 Mn 0.75015 0.44370 0.13836 1.00000
  H1 H 0.94780 0.38221 0.40055 1.00000
  H2 H 0.05220 0.61779 0.59945 1.00000
  H3 H 0.44780 0.61779 0.09945 1.00000
  H4 H 0.55220 0.38221 0.90055 1.00000
  H5 H 0.55208 0.38170 0.40831 1.00000
  H6 H 0.44792 0.61830 0.59169 1.00000
  H7 H 0.05208 0.61830 0.09169 1.00000
  H8 H 0.94792 0.38170 0.90831 1.00000
  H9 H 0.80912 0.14549 0.71347 1.00000
  H10 H 0.19088 0.85451 0.28653 1.00000
  H11 H 0.30912 0.85451 0.78653 1.00000
  H12 H 0.69088 0.14549 0.21347 1.00000
  Au1 Au 0.26508 0.14854 0.21276 1.00000
  Au2 Au 0.73492 0.85146 0.78724 1.00000
  Au3 Au 0.76508 0.85146 0.28724 1.00000
  Au4 Au 0.23492 0.14854 0.71276 1.00000
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