Na2MnH4(SeO4)2

Alexandria ALEX

Alex-ID: agm006293226 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2MnH4(SeO4)2

Alex-ID

agm006293226

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

223.97

Å³

晶胞参数 a

5.4640

晶胞参数 b

6.1876

晶胞参数 c

7.7711

α 角

66.61

β 角

70.34

γ 角

73.95

组成

元素组成（原子分数）

组成信息

化学式

Na2MnH4(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

-1.6286

eV/atom

校正后总能量

-99.0991

原始总能量

-91.7999

电子结构

间接带隙

3.6536

直接带隙

3.6737

费米能级态密度

0.0000

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C2D4E8_2_spg2

分解产物

Na2MnH4(SeO4)2

计算时间

2024-02-21 09:35:13

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: agm006293226).

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 agm006293226
data_agm006293226
_cell_length_a     5.46404
_cell_length_b     6.18764
_cell_length_c     7.77112
_cell_angle_alpha  66.61241
_cell_angle_beta   70.33685
_cell_angle_gamma  73.95444
_cell_volume       223.96664
_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 0.31818 0.00303 0.33979 1.00000
  Na2 Na 0.68182 0.99697 0.66021 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.82463 0.20967 0.90683 1.00000
  H2 H 0.17537 0.79033 0.09317 1.00000
  H3 H 0.05667 0.04989 0.79880 1.00000
  H4 H 0.94333 0.95011 0.20120 1.00000
  Se1 Se 0.33853 0.60356 0.75255 1.00000
  Se2 Se 0.66147 0.39644 0.24745 1.00000
  O1 O 0.08121 0.70934 0.64293 1.00000
  O2 O 0.91879 0.29066 0.35707 1.00000
  O3 O 0.29619 0.81279 0.86060 1.00000
  O4 O 0.70381 0.18721 0.13940 1.00000
  O5 O 0.59883 0.69542 0.55312 1.00000
  O6 O 0.40117 0.30458 0.44688 1.00000
  O7 O 0.90361 0.18400 0.77772 1.00000
  O8 O 0.09639 0.81600 0.22228 1.00000

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