LaMgI5

Alexandria ALEX

Alex-ID: agm005269124 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

LaMgI5

Alex-ID

agm005269124

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,691.63

Å³

晶胞参数 a

11.8500

晶胞参数 b

12.0038

晶胞参数 c

12.2099

α 角

76.90

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LaMgI5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0615

eV/atom

形成能

-1.2599

eV/atom

校正后总能量

-92.3678

原始总能量

-92.3678

电子结构

间接带隙

2.6635

直接带隙

2.6640

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC5_1420_spg12

分解产物

LaI3 MgI2

计算时间

2023-05-11 21:55:42.496893

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: agm005269124).

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 agm005269124
data_agm005269124
_cell_length_a     11.85001
_cell_length_b     12.00380
_cell_length_c     12.20986
_cell_angle_alpha  76.90494
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1691.62990
_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
  La1 La 0.24994 0.49982 0.74950 1.00000
  La2 La 0.74994 0.50018 0.75050 1.00000
  La3 La 0.25006 0.49982 0.24950 1.00000
  La4 La 0.75006 0.50018 0.25050 1.00000
  Mg1 Mg 0.49989 0.13491 0.90238 1.00000
  Mg2 Mg 0.00011 0.13491 0.40238 1.00000
  Mg3 Mg 0.99989 0.86509 0.59762 1.00000
  Mg4 Mg 0.50011 0.86509 0.09762 1.00000
  I1 I 0.29858 0.23182 0.81465 1.00000
  I2 I 0.70164 0.23222 0.81631 1.00000
  I3 I 0.82246 0.50020 0.00048 1.00000
  I4 I 0.99974 0.43933 0.68960 1.00000
  I5 I 0.50084 0.91476 0.86593 1.00000
  I6 I 0.00084 0.08524 0.63407 1.00000
  I7 I 0.49974 0.56067 0.81040 1.00000
  I8 I 0.20142 0.23182 0.31465 1.00000
  I9 I 0.32246 0.49980 0.49952 1.00000
  I10 I 0.79836 0.23222 0.31631 1.00000
  I11 I 0.20164 0.76778 0.68369 1.00000
  I12 I 0.67754 0.50020 0.50048 1.00000
  I13 I 0.79858 0.76818 0.68535 1.00000
  I14 I 0.50026 0.43933 0.18960 1.00000
  I15 I 0.99916 0.91476 0.36593 1.00000
  I16 I 0.49916 0.08524 0.13407 1.00000
  I17 I 0.00026 0.56067 0.31040 1.00000
  I18 I 0.17754 0.49980 0.99952 1.00000
  I19 I 0.29836 0.76778 0.18369 1.00000
  I20 I 0.70142 0.76818 0.18535 1.00000

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