Na2MgH4(SeO4)2

Alexandria ALEX

Alex-ID: agm006293200 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2MgH4(SeO4)2

Alex-ID

agm006293200

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

213.52

Å³

晶胞参数 a

5.3910

晶胞参数 b

6.9062

晶胞参数 c

7.7458

α 角

62.66

β 角

111.27

γ 角

122.47

组成

元素组成（原子分数）

组成信息

化学式

Na2MgH4(SeO4)2

2.00 · 11.8%

1.00 · 5.9%

4.00 · 23.5%

2.00 · 11.8%

8.00 · 47.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7565

eV/atom

校正后总能量

-93.6997

原始总能量

-88.0814

电子结构

间接带隙

4.7047

直接带隙

4.7284

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E8_2_spg2

分解产物

Na2MgH4(SeO4)2

计算时间

2024-02-21 11:21:27

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: agm006293200).

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 agm006293200
data_agm006293200
_cell_length_a     5.39104
_cell_length_b     6.90618
_cell_length_c     7.74578
_cell_angle_alpha  62.66200
_cell_angle_beta   111.26792
_cell_angle_gamma  122.46866
_cell_volume       213.52020
_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 0.33997 0.99560 0.66227 1.00000
  Na2 Na 0.66003 0.00440 0.33773 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  H1 H 0.04544 0.77831 0.09925 1.00000
  H2 H 0.95456 0.22169 0.90075 1.00000
  H3 H 0.08816 0.94454 0.20721 1.00000
  H4 H 0.91184 0.05546 0.79279 1.00000
  Se1 Se 0.68637 0.59353 0.75094 1.00000
  Se2 Se 0.31363 0.40647 0.24906 1.00000
  O1 O 0.03713 0.19476 0.13668 1.00000
  O2 O 0.96287 0.80524 0.86332 1.00000
  O3 O 0.15170 0.31139 0.44806 1.00000
  O4 O 0.84830 0.68861 0.55194 1.00000
  O5 O 0.57533 0.29696 0.36175 1.00000
  O6 O 0.42467 0.70304 0.63825 1.00000
  O7 O 0.12029 0.80288 0.23076 1.00000
  O8 O 0.87971 0.19712 0.76924 1.00000

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