Na5(MgSn2)2

Alexandria ALEX

Alex-ID: agm003363992 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Na5(MgSn2)2

Alex-ID

agm003363992

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

337.08

Å³

晶胞参数 a

4.0159

晶胞参数 b

8.1478

晶胞参数 c

11.2585

α 角

111.21

β 角

100.27

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Na5(MgSn2)2

5.00 · 45.5%

2.00 · 18.2%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.1407

eV/atom

形成能

-0.0716

eV/atom

校正后总能量

-26.5838

原始总能量

-26.5838

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.9055

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_178_spg71

分解产物

Na2Mg12Sn7 Na2MgSn NaSn

计算时间

2022-02-05 09:25:29.570982

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: agm003363992).

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

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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 agm003363992
data_agm003363992
_cell_length_a     4.01588
_cell_length_b     8.14784
_cell_length_c     11.25853
_cell_angle_alpha  111.21397
_cell_angle_beta   100.27355
_cell_angle_gamma  90.00000
_cell_volume       337.08042
_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 0.15634 0.38390 0.31268 1.00000
  Na2 Na 0.84366 0.61610 0.68732 1.00000
  Na3 Na 0.15634 0.92878 0.31268 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  Na5 Na 0.84366 0.07122 0.68732 1.00000
  Mg1 Mg 0.58043 0.58043 0.16086 1.00000
  Mg2 Mg 0.41957 0.41957 0.83914 1.00000
  Sn1 Sn 0.72449 0.72449 0.44898 1.00000
  Sn2 Sn 0.00000 0.30945 0.00000 1.00000
  Sn3 Sn 0.27551 0.27551 0.55102 1.00000
  Sn4 Sn 1.00000 0.69055 1.00000 1.00000

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