La4Co2I5

Alexandria ALEX

Alex-ID: agm005684663 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

La4Co2I5

Alex-ID

agm005684663

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

391.38

Å³

晶胞参数 a

4.3197

晶胞参数 b

9.1049

晶胞参数 c

11.1531

α 角

114.08

β 角

101.16

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

La4Co2I5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.1341

eV/atom

形成能

-0.9196

eV/atom

校正后总能量

-51.8240

原始总能量

-51.8240

电子结构

间接带隙

0.0000

直接带隙

0.0277

费米能级态密度

7.6906

总磁矩

0.5422

μB

其他信息

原型 ID

A2B4C5_397_spg12

分解产物

La10Co2I15 La2I5 La2Co2I

计算时间

2023-06-21 12:14:46.754249

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: agm005684663).

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 agm005684663
data_agm005684663
_cell_length_a     4.31974
_cell_length_b     9.10494
_cell_length_c     11.15314
_cell_angle_alpha  114.08173
_cell_angle_beta   101.16225
_cell_angle_gamma  89.99995
_cell_volume       391.37805
_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 0.66843 0.66831 0.33686 1.00000
  La2 La 0.00005 0.29426 0.00009 1.00000
  La3 La 0.33157 0.33169 0.66314 1.00000
  La4 La 0.99995 0.70574 0.99991 1.00000
  Co1 Co 0.55412 0.55360 0.10819 1.00000
  Co2 Co 0.44588 0.44640 0.89181 1.00000
  I1 I 0.16569 0.38730 0.33139 1.00000
  I2 I 0.83431 0.61270 0.66861 1.00000
  I3 I 0.16564 0.94378 0.33129 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.83436 0.05622 0.66871 1.00000

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