MgAs6(Se2I)4

Alexandria ALEX

Alex-ID: agm008984076 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgAs6(Se2I)4

Alex-ID

agm008984076

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

570.36

Å³

晶胞参数 a

8.0520

晶胞参数 b

9.1154

晶胞参数 c

9.1194

α 角

95.94

β 角

116.19

γ 角

102.69

组成

元素组成（原子分数）

组成信息

化学式

MgAs6(Se2I)4

1.00 · 5.3%

6.00 · 31.6%

8.00 · 42.1%

4.00 · 21.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2916

eV/atom

校正后总能量

-69.1568

原始总能量

-69.1568

电子结构

间接带隙

1.5090

直接带隙

1.6500

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6D8_2_spg2

分解产物

MgAs6(Se2I)4

计算时间

2025-01-18 12:58:11

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: agm008984076).

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 agm008984076
data_agm008984076
_cell_length_a     8.05205
_cell_length_b     9.11539
_cell_length_c     9.11937
_cell_angle_alpha  95.94452
_cell_angle_beta   116.19245
_cell_angle_gamma  102.68877
_cell_volume       570.36204
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.22898 0.69192 0.16997 1.00000
  As2 As 0.22038 0.98199 0.45461 1.00000
  As3 As 0.77102 0.30808 0.83003 1.00000
  As4 As 0.21449 0.31469 0.83018 1.00000
  As5 As 0.78551 0.68531 0.16982 1.00000
  As6 As 0.77962 0.01801 0.54539 1.00000
  Se1 Se 0.64934 0.01590 0.75047 1.00000
  Se2 Se 0.10572 0.32066 0.05416 1.00000
  Se3 Se 0.89428 0.67934 0.94584 1.00000
  Se4 Se 0.88754 0.98042 0.24787 1.00000
  Se5 Se 0.11352 0.67461 0.39025 1.00000
  Se6 Se 0.88648 0.32539 0.60975 1.00000
  Se7 Se 0.35066 0.98410 0.24953 1.00000
  Se8 Se 0.11246 0.01958 0.75213 1.00000
  I1 I 0.37401 0.69504 0.90578 1.00000
  I2 I 0.65341 0.68075 0.45855 1.00000
  I3 I 0.62599 0.30496 0.09422 1.00000
  I4 I 0.34659 0.31925 0.54145 1.00000

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