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Mg2MnCuH8

Alexandria ALEX

Alex-ID: agm007257593 · 空间群: P1 (#1)

基础信息

化学式
Mg2MnCuH8
Alex-ID
agm007257593
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
97.46
ų
晶胞参数 a
4.6071
Å
晶胞参数 b
4.6555
Å
晶胞参数 c
5.2260
Å
α 角
88.89
°
β 角
90.55
°
γ 角
119.58
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2MnCuH8
Mg
2.00 · 16.7%
Mn
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1544
eV/atom
形成能
-0.0654
eV/atom
校正后总能量
-43.2214
eV
原始总能量
-43.2214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3170
eV
费米能级态密度
1.9115
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1928_spg1

分解产物

MnH2 Mg3MnH7 Cu CuH4

计算时间

2024-02-09 08:24:33

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: agm007257593).

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 agm007257593
data_agm007257593
_cell_length_a     4.60713
_cell_length_b     4.65553
_cell_length_c     5.22599
_cell_angle_alpha  88.88503
_cell_angle_beta   90.55283
_cell_angle_gamma  119.58095
_cell_volume       97.46177
_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 0.35506 0.65962 0.23486 1.00000
  Mg2 Mg 0.77103 0.37539 0.76498 1.00000
  Mn1 Mn 0.97789 0.98856 0.49781 1.00000
  Cu1 Cu 0.09413 0.03196 0.99993 1.00000
  H1 H 0.08041 0.36251 0.50828 1.00000
  H2 H 0.78375 0.83361 0.77271 1.00000
  H3 H 0.27350 0.19461 0.70960 1.00000
  H4 H 0.73897 0.62283 0.40671 1.00000
  H5 H 0.29388 0.10935 0.28644 1.00000
  H6 H 0.84975 0.07920 0.22754 1.00000
  H7 H 0.15106 0.77829 0.55955 1.00000
  H8 H 0.63059 0.96408 0.53159 1.00000
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