Mg4Zn(InSe2)10

Alexandria ALEX

Alex-ID: agm021024243 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mg4Zn(InSe2)10

Alex-ID

agm021024243

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,026.34

Å³

晶胞参数 a

5.9029

晶胞参数 b

7.2191

晶胞参数 c

26.3922

α 角

90.09

β 角

90.01

γ 角

114.14

组成

元素组成（原子分数）

组成信息

化学式

Mg4Zn(InSe2)10

4.00 · 11.4%

1.00 · 2.9%

10.00 · 28.6%

20.00 · 57.1%

能量与稳定性

凸包上方能量

0.0021

eV/atom

形成能

-0.7073

eV/atom

校正后总能量

-129.9202

原始总能量

-129.9202

电子结构

间接带隙

1.2599

直接带隙

1.2599

费米能级态密度

-0.0029

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C10D20_1_spg1

分解产物

Mg(InSe2)2 Zn(InSe2)2

计算时间

2025-01-15 04:18:23

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: agm021024243).

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 agm021024243
data_agm021024243
_cell_length_a     5.90288
_cell_length_b     7.21914
_cell_length_c     26.39221
_cell_angle_alpha  90.08528
_cell_angle_beta   90.01092
_cell_angle_gamma  114.13706
_cell_volume       1026.33855
_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 0.00583 0.00987 0.99842 1.00000
  Mg2 Mg 0.80149 0.60340 0.19932 1.00000
  Mg3 Mg 0.59927 0.19796 0.40076 1.00000
  Mg4 Mg 0.39642 0.79094 0.60169 1.00000
  Zn1 Zn 0.19846 0.39848 0.79987 1.00000
  In1 In 0.60396 0.20996 0.89804 1.00000
  In2 In 0.19964 0.39944 0.29989 1.00000
  In3 In 0.40207 0.80493 0.09840 1.00000
  In4 In 0.79669 0.59242 0.70255 1.00000
  In5 In 0.99695 0.99284 0.50109 1.00000
  In6 In 0.30512 0.60854 0.94756 1.00000
  In7 In 0.10162 0.20461 0.14909 1.00000
  In8 In 0.89920 0.79869 0.35025 1.00000
  In9 In 0.69672 0.39219 0.55153 1.00000
  In10 In 0.49661 0.99603 0.75158 1.00000
  Se1 Se 0.51928 0.49834 0.11885 1.00000
  Se2 Se 0.11426 0.68589 0.52129 1.00000
  Se3 Se 0.31700 0.09277 0.32026 1.00000
  Se4 Se 0.72282 0.90349 0.91799 1.00000
  Se5 Se 0.92234 0.28945 0.72345 1.00000
  Se6 Se 0.07315 0.68737 0.02439 1.00000
  Se7 Se 0.66767 0.87626 0.42740 1.00000
  Se8 Se 0.87026 0.28217 0.22611 1.00000
  Se9 Se 0.26406 0.09019 0.82616 1.00000
  Se10 Se 0.46696 0.47071 0.62884 1.00000
  Se11 Se 0.00400 0.52504 0.86853 1.00000
  Se12 Se 0.59383 0.72192 0.27256 1.00000
  Se13 Se 0.79657 0.12779 0.07129 1.00000
  Se14 Se 0.18935 0.91467 0.67411 1.00000
  Se15 Se 0.39088 0.31581 0.47399 1.00000
  Se16 Se 0.42741 0.31588 0.97925 1.00000
  Se17 Se 0.01907 0.50346 0.38097 1.00000
  Se18 Se 0.22140 0.90891 0.17945 1.00000
  Se19 Se 0.60321 0.69263 0.78276 1.00000
  Se20 Se 0.81641 0.09695 0.58231 1.00000

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