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MgH7C3NO6

Alexandria ALEX

Alex-ID: agm005262969 · 空间群: P6_3 (#173)

Alexandria Database API

基础信息

化学式
MgH7C3NO6
Alex-ID
agm005262969
元素数
5
位点数
108
空间群
P6_3 (#173)
晶系
hexagonal
体积
1,171.75
ų
晶胞参数 a
12.6792
Å
晶胞参数 b
12.6792
Å
晶胞参数 c
8.4163
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
MgH7C3NO6
Mg
6.00 · 5.6%
H
42.00 · 38.9%
C
18.00 · 16.7%
N
6.00 · 5.6%
O
36.00 · 33.3%

能量与稳定性

凸包上方能量
0.0837
eV/atom
形成能
-1.3537
eV/atom
校正后总能量
-684.0798
eV
原始总能量
-658.7973
eV

电子结构

间接带隙
4.8574
eV
直接带隙
4.8574
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D6E7_1_spg173

分解产物

H6C(NO)2 MgCO3 H2O C

计算时间

2024-10-05 11:30:40

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: agm005262969).

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 agm005262969
data_agm005262969
_cell_length_a     12.67924
_cell_length_b     12.67924
_cell_length_c     8.41626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1171.75338
_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 0.00363 0.33514 0.08794 1.00000
  Mg2 Mg 0.33150 0.99637 0.08794 1.00000
  Mg3 Mg 0.66486 0.66850 0.08794 1.00000
  Mg4 Mg 0.99637 0.66486 0.58794 1.00000
  Mg5 Mg 0.66850 0.00363 0.58794 1.00000
  Mg6 Mg 0.33514 0.33150 0.58794 1.00000
  H1 H 0.27187 0.57770 0.99030 1.00000
  H2 H 0.30583 0.72813 0.99030 1.00000
  H3 H 0.42230 0.69417 0.99030 1.00000
  H4 H 0.72813 0.42230 0.49030 1.00000
  H5 H 0.69417 0.27187 0.49030 1.00000
  H6 H 0.57770 0.30583 0.49030 1.00000
  H7 H 0.33333 0.66667 0.15022 1.00000
  H8 H 0.66667 0.33333 0.65022 1.00000
  H9 H 0.75526 0.35882 0.98707 1.00000
  H10 H 0.60356 0.24474 0.98707 1.00000
  H11 H 0.64118 0.39644 0.98707 1.00000
  H12 H 0.24474 0.64118 0.48707 1.00000
  H13 H 0.39644 0.75526 0.48707 1.00000
  H14 H 0.35882 0.60356 0.48707 1.00000
  H15 H 0.66667 0.33333 0.14712 1.00000
  H16 H 0.33333 0.66667 0.64712 1.00000
  H17 H 0.93859 0.02768 0.68699 1.00000
  H18 H 0.08910 0.06141 0.68699 1.00000
  H19 H 0.97232 0.91090 0.68699 1.00000
  H20 H 0.06141 0.97232 0.18699 1.00000
  H21 H 0.91090 0.93859 0.18699 1.00000
  H22 H 0.02768 0.08910 0.18699 1.00000
  H23 H 0.00000 0.00000 0.52708 1.00000
  H24 H 0.00000 0.00000 0.02708 1.00000
  H25 H 0.12499 0.27115 0.81977 1.00000
  H26 H 0.14616 0.87501 0.81977 1.00000
  H27 H 0.72885 0.85384 0.81977 1.00000
  H28 H 0.87501 0.72885 0.31977 1.00000
  H29 H 0.85384 0.12499 0.31977 1.00000
  H30 H 0.27115 0.14616 0.31977 1.00000
  H31 H 0.05864 0.50729 0.80256 1.00000
  H32 H 0.44864 0.94136 0.80256 1.00000
  H33 H 0.49271 0.55136 0.80256 1.00000
  H34 H 0.94136 0.49271 0.30256 1.00000
  H35 H 0.55136 0.05864 0.30256 1.00000
  H36 H 0.50729 0.44864 0.30256 1.00000
  H37 H 0.78139 0.17300 0.87378 1.00000
  H38 H 0.39161 0.21861 0.87378 1.00000
  H39 H 0.82700 0.60839 0.87378 1.00000
  H40 H 0.21861 0.82700 0.37378 1.00000
  H41 H 0.60839 0.78139 0.37378 1.00000
  H42 H 0.17300 0.39161 0.37378 1.00000
  C1 C 0.18566 0.37065 0.83125 1.00000
  C2 C 0.18499 0.81434 0.83125 1.00000
  C3 C 0.62935 0.81501 0.83125 1.00000
  C4 C 0.81434 0.62935 0.33125 1.00000
  C5 C 0.81501 0.18566 0.33125 1.00000
  C6 C 0.37065 0.18499 0.33125 1.00000
  C7 C 0.96058 0.47275 0.82295 1.00000
  C8 C 0.51217 0.03942 0.82295 1.00000
  C9 C 0.52725 0.48783 0.82295 1.00000
  C10 C 0.03942 0.52725 0.32295 1.00000
  C11 C 0.48783 0.96058 0.32295 1.00000
  C12 C 0.47275 0.51217 0.32295 1.00000
  C13 C 0.84728 0.14139 0.85331 1.00000
  C14 C 0.29411 0.15272 0.85331 1.00000
  C15 C 0.85861 0.70589 0.85331 1.00000
  C16 C 0.15272 0.85861 0.35331 1.00000
  C17 C 0.70589 0.84728 0.35331 1.00000
  C18 C 0.14139 0.29411 0.35331 1.00000
  N1 N 0.33333 0.66667 0.02872 1.00000
  N2 N 0.66667 0.33333 0.52872 1.00000
  N3 N 0.66667 0.33333 0.02552 1.00000
  N4 N 0.33333 0.66667 0.52552 1.00000
  N5 N 0.00000 0.00000 0.64862 1.00000
  N6 N 0.00000 0.00000 0.14862 1.00000
  O1 O 0.16160 0.42262 0.94412 1.00000
  O2 O 0.26102 0.83840 0.94412 1.00000
  O3 O 0.57738 0.73898 0.94412 1.00000
  O4 O 0.83840 0.57738 0.44412 1.00000
  O5 O 0.73898 0.16160 0.44412 1.00000
  O6 O 0.42262 0.26102 0.44412 1.00000
  O7 O 0.27227 0.42450 0.73368 1.00000
  O8 O 0.15224 0.72773 0.73368 1.00000
  O9 O 0.57550 0.84776 0.73368 1.00000
  O10 O 0.72773 0.57550 0.23368 1.00000
  O11 O 0.84776 0.27227 0.23368 1.00000
  O12 O 0.42450 0.15224 0.23368 1.00000
  O13 O 0.91160 0.40094 0.94066 1.00000
  O14 O 0.48934 0.08840 0.94066 1.00000
  O15 O 0.59906 0.51066 0.94066 1.00000
  O16 O 0.08840 0.59906 0.44066 1.00000
  O17 O 0.51066 0.91160 0.44066 1.00000
  O18 O 0.40094 0.48934 0.44066 1.00000
  O19 O 0.90550 0.50735 0.73003 1.00000
  O20 O 0.60184 0.09450 0.73003 1.00000
  O21 O 0.49265 0.39816 0.73003 1.00000
  O22 O 0.09450 0.49265 0.23003 1.00000
  O23 O 0.39816 0.90550 0.23003 1.00000
  O24 O 0.50735 0.60184 0.23003 1.00000
  O25 O 0.93674 0.17687 0.94689 1.00000
  O26 O 0.24013 0.06326 0.94689 1.00000
  O27 O 0.82313 0.75987 0.94689 1.00000
  O28 O 0.06326 0.82313 0.44689 1.00000
  O29 O 0.75987 0.93674 0.44689 1.00000
  O30 O 0.17687 0.24013 0.44689 1.00000
  O31 O 0.82644 0.07101 0.73462 1.00000
  O32 O 0.24458 0.17356 0.73462 1.00000
  O33 O 0.92899 0.75542 0.73462 1.00000
  O34 O 0.17356 0.92899 0.23462 1.00000
  O35 O 0.75542 0.82644 0.23462 1.00000
  O36 O 0.07101 0.24458 0.23462 1.00000
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