NaMg2H8S

Alexandria ALEX

Alex-ID: agm007499342 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaMg2H8S

Alex-ID

agm007499342

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

137.67

Å³

晶胞参数 a

3.2792

晶胞参数 b

5.7271

晶胞参数 c

7.6513

α 角

106.64

β 角

90.32

γ 角

89.26

组成

元素组成（原子分数）

组成信息

化学式

NaMg2H8S

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.3001

eV/atom

形成能

-0.1529

eV/atom

校正后总能量

-36.3879

原始总能量

-35.7245

电子结构

间接带隙

0.0000

直接带隙

0.0161

费米能级态密度

1.2828

总磁矩

0.0240

μB

其他信息

原型 ID

ABC2D8_1285_spg12

分解产物

Na2Mg2S3 MgH6 NaMgHS NaH7

计算时间

2024-02-07 23:44:26

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: agm007499342).

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 agm007499342
data_agm007499342
_cell_length_a     3.27924
_cell_length_b     5.72710
_cell_length_c     7.65130
_cell_angle_alpha  106.63582
_cell_angle_beta   90.32315
_cell_angle_gamma  89.26152
_cell_volume       137.66899
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.48916 0.38432 0.79436 1.00000
  Mg2 Mg 0.51084 0.61568 0.20564 1.00000
  H1 H 0.99335 0.23078 0.77123 1.00000
  H2 H 0.91878 0.63853 0.58681 1.00000
  H3 H 0.00665 0.76922 0.22877 1.00000
  H4 H 0.44180 0.95366 0.51652 1.00000
  H5 H 0.55820 0.04634 0.48348 1.00000
  H6 H 0.49618 0.29623 0.04479 1.00000
  H7 H 0.50382 0.70377 0.95521 1.00000
  H8 H 0.08122 0.36147 0.41319 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000

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