MgH8C6S2(NO4)2

Alexandria ALEX

Alex-ID: agm005242810 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgH8C6S2(NO4)2

Alex-ID

agm005242810

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

303.78

Å³

晶胞参数 a

5.1673

晶胞参数 b

7.4704

晶胞参数 c

8.4528

α 角

82.65

β 角

80.78

γ 角

71.14

组成

元素组成（原子分数）

组成信息

化学式

MgH8C6S2(NO4)2

1.00 · 3.7%

8.00 · 29.6%

6.00 · 22.2%

2.00 · 7.4%

8.00 · 29.6%

能量与稳定性

凸包上方能量

0.1108

eV/atom

形成能

-1.1460

eV/atom

校正后总能量

-177.6222

原始总能量

-170.6770

电子结构

间接带隙

2.7642

直接带隙

2.7664

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6E8F8_1_spg2

分解产物

CS14 MgCO3 H5CNO3 HCNO C

计算时间

2023-05-11 00:10:08.461867

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: agm005242810).

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 agm005242810
data_agm005242810
_cell_length_a     5.16727
_cell_length_b     7.47041
_cell_length_c     8.45283
_cell_angle_alpha  82.64724
_cell_angle_beta   80.78273
_cell_angle_gamma  71.14303
_cell_volume       303.77758
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.26309 0.20913 0.77939 1.00000
  H2 H 0.73691 0.79087 0.22061 1.00000
  H3 H 0.50752 0.98271 0.17004 1.00000
  H4 H 0.49248 0.01729 0.82996 1.00000
  H5 H 0.23795 0.62740 0.09746 1.00000
  H6 H 0.76205 0.37260 0.90254 1.00000
  H7 H 0.46564 0.70056 0.98352 1.00000
  H8 H 0.53436 0.29944 0.01648 1.00000
  C1 C 0.47369 0.41698 0.53745 1.00000
  C2 C 0.52631 0.58302 0.46255 1.00000
  C3 C 0.09676 0.29174 0.20377 1.00000
  C4 C 0.90324 0.70826 0.79623 1.00000
  C5 C 0.14849 0.62253 0.67817 1.00000
  C6 C 0.85151 0.37747 0.32183 1.00000
  S1 S 0.70452 0.22307 0.44865 1.00000
  S2 S 0.29548 0.77693 0.55135 1.00000
  N1 N 0.26101 0.43918 0.65791 1.00000
  N2 N 0.73899 0.56082 0.34209 1.00000
  O1 O 0.28274 0.74435 0.05124 1.00000
  O2 O 0.71726 0.25565 0.94876 1.00000
  O3 O 0.29102 0.07742 0.82865 1.00000
  O4 O 0.70898 0.92258 0.17135 1.00000
  O5 O 0.24007 0.39498 0.13561 1.00000
  O6 O 0.75993 0.60502 0.86439 1.00000
  O7 O 0.14581 0.11616 0.18511 1.00000
  O8 O 0.85419 0.88384 0.81489 1.00000

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