Mg(NO4)2

Alexandria ALEX

Alex-ID: agm005238325 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Mg(NO4)2

Alex-ID

agm005238325

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

316.03

Å³

晶胞参数 a

6.1139

晶胞参数 b

6.2416

晶胞参数 c

8.2832

α 角

88.83

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

Mg(NO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.3924

eV/atom

形成能

-0.8323

eV/atom

校正后总能量

-132.6414

原始总能量

-121.4048

电子结构

间接带隙

1.3586

直接带隙

1.3827

费米能级态密度

-0.0023

总磁矩

7.7251

μB

其他信息

原型 ID

AB2C8_182_spg14

分解产物

MgO8 NO4 Mg(NO3)2

计算时间

2023-05-09 04:15:31.425255

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: agm005238325).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005238325
data_agm005238325
_cell_length_a     6.11395
_cell_length_b     6.24162
_cell_length_c     8.28323
_cell_angle_alpha  88.82710
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.02994
_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 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  N1 N 0.16212 0.78750 0.80065 1.00000
  N2 N 0.66212 0.21250 0.69935 1.00000
  N3 N 0.83788 0.21250 0.19935 1.00000
  N4 N 0.33788 0.78750 0.30065 1.00000
  O1 O 0.17190 0.96840 0.72353 1.00000
  O2 O 0.67190 0.03160 0.77647 1.00000
  O3 O 0.82810 0.03160 0.27647 1.00000
  O4 O 0.32810 0.96840 0.22353 1.00000
  O5 O 0.02953 0.64594 0.75785 1.00000
  O6 O 0.52953 0.35406 0.74215 1.00000
  O7 O 0.97047 0.35406 0.24215 1.00000
  O8 O 0.47047 0.64594 0.25785 1.00000
  O9 O 0.28608 0.75361 0.91966 1.00000
  O10 O 0.78608 0.24639 0.58034 1.00000
  O11 O 0.71392 0.24639 0.08034 1.00000
  O12 O 0.21392 0.75361 0.41966 1.00000
  O13 O 0.72160 0.77153 0.08671 1.00000
  O14 O 0.22160 0.22847 0.41329 1.00000
  O15 O 0.27840 0.22847 0.91329 1.00000
  O16 O 0.77840 0.77153 0.58671 1.00000

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