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MnCu(HgH3)2

Alexandria ALEX

Alex-ID: agm007180846 · 空间群: P1 (#1)

基础信息

化学式
MnCu(HgH3)2
Alex-ID
agm007180846
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
128.77
ų
晶胞参数 a
5.3803
Å
晶胞参数 b
6.1311
Å
晶胞参数 c
7.0262
Å
α 角
46.31
°
β 角
61.17
°
γ 角
50.40
°

组成

元素组成(原子分数)
组成信息
化学式
MnCu(HgH3)2
Mn
1.00 · 10.0%
Cu
1.00 · 10.0%
Hg
2.00 · 20.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1362
eV/atom
形成能
0.0675
eV/atom
校正后总能量
-32.8145
eV
原始总能量
-32.8145
eV

电子结构

间接带隙
1.0302
eV
直接带隙
1.2833
eV
费米能级态密度
-0.0042
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2093_spg8

分解产物

Mn4H3 Hg Cu HgH4

计算时间

2024-01-28 04:22:30.994580

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: agm007180846).

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 agm007180846
data_agm007180846
_cell_length_a     5.38032
_cell_length_b     6.13111
_cell_length_c     7.02623
_cell_angle_alpha  46.31268
_cell_angle_beta   61.17096
_cell_angle_gamma  50.39710
_cell_volume       128.76893
_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 0.02355 0.95634 0.89467 1.00000
  Cu1 Cu 0.51349 0.49583 0.83574 1.00000
  Hg1 Hg 0.89011 0.46646 0.38375 1.00000
  Hg2 Hg 0.51835 0.00245 0.87395 1.00000
  H1 H 0.09884 0.74745 0.79161 1.00000
  H2 H 0.93772 0.34088 0.76273 1.00000
  H3 H 0.13460 0.89226 0.10612 1.00000
  H4 H 0.74924 0.07278 0.08666 1.00000
  H5 H 0.28427 0.56846 0.08333 1.00000
  H6 H 0.34384 0.95813 0.68540 1.00000
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