La3Ag5I12

Alexandria ALEX

Alex-ID: agm008495271 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

La3Ag5I12

Alex-ID

agm008495271

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

3,014.34

Å³

晶胞参数 a

15.7618

晶胞参数 b

15.7618

晶胞参数 c

15.7618

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

La3Ag5I12

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.2498

eV/atom

形成能

-0.7447

eV/atom

校正后总能量

-250.1357

原始总能量

-250.1357

电子结构

间接带隙

0.0000

直接带隙

0.0022

费米能级态密度

68.4891

总磁矩

-2.7400

μB

其他信息

原型 ID

A3B5C12_1_spg230

分解产物

AgI LaI3 Ag

计算时间

2024-07-19 12:53:57.612315

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: agm008495271).

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 agm008495271
data_agm008495271
_cell_length_a     15.76176
_cell_length_b     15.76176
_cell_length_c     15.76176
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       3014.34122
_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 0.75000 0.12500 0.37500 1.00000
  La2 La 0.37500 0.12500 0.25000 1.00000
  La3 La 0.87500 0.62500 0.25000 1.00000
  La4 La 0.25000 0.37500 0.12500 1.00000
  La5 La 0.12500 0.25000 0.37500 1.00000
  La6 La 0.62500 0.25000 0.87500 1.00000
  La7 La 0.37500 0.75000 0.12500 1.00000
  La8 La 0.87500 0.75000 0.62500 1.00000
  La9 La 0.75000 0.62500 0.87500 1.00000
  La10 La 0.12500 0.37500 0.75000 1.00000
  La11 La 0.62500 0.87500 0.75000 1.00000
  La12 La 0.25000 0.87500 0.62500 1.00000
  Ag1 Ag 0.87500 0.25000 0.12500 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.87500 0.12500 0.75000 1.00000
  Ag5 Ag 0.50000 0.50000 0.00000 1.00000
  Ag6 Ag 0.50000 0.00000 0.50000 1.00000
  Ag7 Ag 0.62500 0.37500 0.25000 1.00000
  Ag8 Ag 0.75000 0.87500 0.12500 1.00000
  Ag9 Ag 0.75000 0.37500 0.62500 1.00000
  Ag10 Ag 0.62500 0.75000 0.37500 1.00000
  Ag11 Ag 0.37500 0.25000 0.62500 1.00000
  Ag12 Ag 0.00000 0.50000 0.00000 1.00000
  Ag13 Ag 0.00000 0.00000 0.50000 1.00000
  Ag14 Ag 0.50000 0.50000 0.50000 1.00000
  Ag15 Ag 0.25000 0.62500 0.37500 1.00000
  Ag16 Ag 0.25000 0.12500 0.87500 1.00000
  Ag17 Ag 0.00000 0.50000 0.50000 1.00000
  Ag18 Ag 0.37500 0.62500 0.75000 1.00000
  Ag19 Ag 0.12500 0.87500 0.25000 1.00000
  Ag20 Ag 0.12500 0.75000 0.87500 1.00000
  I1 I 0.91352 0.04109 0.32285 1.00000
  I2 I 0.87243 0.41352 0.09067 1.00000
  I3 I 0.90933 0.28176 0.32285 1.00000
  I4 I 0.90933 0.12757 0.58648 1.00000
  I5 I 0.95891 0.67715 0.08648 1.00000
  I6 I 0.59067 0.17715 0.21824 1.00000
  I7 I 0.62757 0.40933 0.08648 1.00000
  I8 I 0.21824 0.12757 0.04109 1.00000
  I9 I 0.71824 0.67715 0.09067 1.00000
  I10 I 0.58648 0.17715 0.45891 1.00000
  I11 I 0.91352 0.37243 0.59067 1.00000
  I12 I 0.12757 0.04109 0.21824 1.00000
  I13 I 0.82285 0.54109 0.41352 1.00000
  I14 I 0.67715 0.09067 0.71824 1.00000
  I15 I 0.45891 0.37243 0.28176 1.00000
  I16 I 0.45891 0.58648 0.17715 1.00000
  I17 I 0.04109 0.21824 0.12757 1.00000
  I18 I 0.40933 0.08648 0.62757 1.00000
  I19 I 0.37243 0.28176 0.45891 1.00000
  I20 I 0.67715 0.08648 0.95891 1.00000
  I21 I 0.82285 0.78176 0.40933 1.00000
  I22 I 0.78176 0.40933 0.82285 1.00000
  I23 I 0.71824 0.54109 0.62757 1.00000
  I24 I 0.58648 0.90933 0.12757 1.00000
  I25 I 0.21824 0.59067 0.17715 1.00000
  I26 I 0.28176 0.45891 0.37243 1.00000
  I27 I 0.41352 0.09067 0.87243 1.00000
  I28 I 0.62757 0.71824 0.54109 1.00000
  I29 I 0.17715 0.21824 0.59067 1.00000
  I30 I 0.32285 0.91352 0.04109 1.00000
  I31 I 0.59067 0.91352 0.37243 1.00000
  I32 I 0.54109 0.41352 0.82285 1.00000
  I33 I 0.95891 0.78176 0.87243 1.00000
  I34 I 0.54109 0.62757 0.71824 1.00000
  I35 I 0.17715 0.45891 0.58648 1.00000
  I36 I 0.87243 0.95891 0.78176 1.00000
  I37 I 0.32285 0.90933 0.28176 1.00000
  I38 I 0.28176 0.32285 0.90933 1.00000
  I39 I 0.41352 0.82285 0.54109 1.00000
  I40 I 0.08648 0.62757 0.40933 1.00000
  I41 I 0.78176 0.87243 0.95891 1.00000
  I42 I 0.37243 0.59067 0.91352 1.00000
  I43 I 0.09067 0.87243 0.41352 1.00000
  I44 I 0.40933 0.82285 0.78176 1.00000
  I45 I 0.04109 0.32285 0.91352 1.00000
  I46 I 0.09067 0.71824 0.67715 1.00000
  I47 I 0.12757 0.58648 0.90933 1.00000
  I48 I 0.08648 0.95891 0.67715 1.00000

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