MgH8(NO5)2

Alexandria ALEX

Alex-ID: agm006708595 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

MgH8(NO5)2

Alex-ID

agm006708595

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

394.21

Å³

晶胞参数 a

14.4474

晶胞参数 b

13.7060

晶胞参数 c

6.0020

α 角

84.72

β 角

70.85

γ 角

24.44

组成

元素组成（原子分数）

组成信息

化学式

MgH8(NO5)2

2.00 · 4.8%

16.00 · 38.1%

4.00 · 9.5%

20.00 · 47.6%

能量与稳定性

凸包上方能量

0.0054

eV/atom

形成能

-1.4054

eV/atom

校正后总能量

-245.0268

原始总能量

-230.9810

电子结构

间接带隙

3.5117

直接带隙

3.5117

费米能级态密度

0.0000

总磁矩

-0.0008

μB

其他信息

原型 ID

AB2C8D10_15_spg43

分解产物

MgH8(NO5)2

计算时间

2024-12-10 23:28:06

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: agm006708595).

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 agm006708595
data_agm006708595
_cell_length_a     14.44740
_cell_length_b     13.70598
_cell_length_c     6.00198
_cell_angle_alpha  84.71641
_cell_angle_beta   70.84789
_cell_angle_gamma  24.43570
_cell_volume       394.21230
_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 0.25211 0.24789 0.25211 1.00000
  Mg2 Mg 0.00211 0.99789 0.00211 1.00000
  H1 H 0.87250 0.99705 0.47213 1.00000
  H2 H 0.47213 0.65832 0.87250 1.00000
  H3 H 0.59168 0.77787 0.25295 1.00000
  H4 H 0.25295 0.37750 0.59168 1.00000
  H5 H 0.98332 0.99788 0.46176 1.00000
  H6 H 0.46176 0.55704 0.98332 1.00000
  H7 H 0.69296 0.78824 0.25212 1.00000
  H8 H 0.25212 0.26668 0.69296 1.00000
  H9 H 0.97367 0.66568 0.19188 1.00000
  H10 H 0.19188 0.16877 0.97367 1.00000
  H11 H 0.08123 0.05812 0.58432 1.00000
  H12 H 0.58432 0.27633 0.08123 1.00000
  H13 H 0.81389 0.77068 0.49901 1.00000
  H14 H 0.49901 0.91642 0.81389 1.00000
  H15 H 0.33358 0.75099 0.47932 1.00000
  H16 H 0.47932 0.43611 0.33358 1.00000
  N1 N 0.62806 0.07202 0.85685 1.00000
  N2 N 0.85685 0.44307 0.62806 1.00000
  N3 N 0.80693 0.39315 0.17798 1.00000
  N4 N 0.17798 0.62194 0.80693 1.00000
  O1 O 0.56915 0.03575 0.88011 1.00000
  O2 O 0.88011 0.51499 0.56915 1.00000
  O3 O 0.73501 0.36989 0.21425 1.00000
  O4 O 0.21425 0.68085 0.73501 1.00000
  O5 O 0.47253 0.26850 0.05975 1.00000
  O6 O 0.05975 0.19921 0.47253 1.00000
  O7 O 0.05079 0.19025 0.98150 1.00000
  O8 O 0.98150 0.77747 0.05079 1.00000
  O9 O 0.84008 0.90717 0.62961 1.00000
  O10 O 0.62961 0.62314 0.84008 1.00000
  O11 O 0.62686 0.62039 0.34283 1.00000
  O12 O 0.34283 0.40992 0.62686 1.00000
  O13 O 0.91618 0.02314 0.38016 1.00000
  O14 O 0.38016 0.68052 0.91618 1.00000
  O15 O 0.56948 0.86984 0.22686 1.00000
  O16 O 0.22686 0.33382 0.56948 1.00000
  O17 O 0.92880 0.64390 0.30488 1.00000
  O18 O 0.30488 0.12243 0.92880 1.00000
  O19 O 0.12757 0.94512 0.60610 1.00000
  O20 O 0.60610 0.32120 0.12757 1.00000

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