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Mg5H5N2

Alexandria ALEX

Alex-ID: agm005667681 · 空间群: P-1 (#2)

基础信息

化学式
Mg5H5N2
Alex-ID
agm005667681
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
133.48
ų
晶胞参数 a
3.7108
Å
晶胞参数 b
5.3215
Å
晶胞参数 c
7.2197
Å
α 角
107.41
°
β 角
83.32
°
γ 角
100.45
°

组成

元素组成(原子分数)
组成信息
化学式
Mg5H5N2
Mg
5.00 · 41.7%
H
5.00 · 41.7%
N
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2793
eV/atom
形成能
-0.3024
eV/atom
校正后总能量
-43.7056
eV
原始总能量
-43.7056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.6394
eV
费米能级态密度
0.6307
总磁矩
0.9611
μB

其他信息

原型 ID

A2B5C5_152_spg2

分解产物

MgHN Mg3H3N

计算时间

2023-06-19 00:15:52.957747

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: agm005667681).

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 agm005667681
data_agm005667681
_cell_length_a     3.71079
_cell_length_b     5.32146
_cell_length_c     7.21975
_cell_angle_alpha  107.41319
_cell_angle_beta   83.32265
_cell_angle_gamma  100.44972
_cell_volume       133.48482
_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 0.13792 0.23400 0.47163 1.00000
  Mg2 Mg 0.57303 0.29950 0.80301 1.00000
  Mg3 Mg 0.42697 0.70050 0.19699 1.00000
  Mg4 Mg 0.86208 0.76600 0.52837 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.47320 0.29457 0.07949 1.00000
  H3 H 0.70590 0.43274 0.57526 1.00000
  H4 H 0.29410 0.56726 0.42474 1.00000
  H5 H 0.52680 0.70543 0.92051 1.00000
  N1 N 0.03927 0.11364 0.74337 1.00000
  N2 N 0.96073 0.88636 0.25663 1.00000
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