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Y4Co2I5

Alexandria ALEX

Alex-ID: agm005684609 · 空间群: Immm (#71)

基础信息

化学式
Y4Co2I5
Alex-ID
agm005684609
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
360.24
ų
晶胞参数 a
4.1099
Å
晶胞参数 b
8.6087
Å
晶胞参数 c
11.2435
Å
α 角
112.51
°
β 角
100.53
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y4Co2I5
Y
4.00 · 36.4%
Co
2.00 · 18.2%
I
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2977
eV/atom
形成能
-0.6842
eV/atom
校正后总能量
-55.3766
eV
原始总能量
-55.3766
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.7024
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_397_spg12

分解产物

Y7CoI12 YCoI Y2Co2I

计算时间

2023-06-21 12:10:23.623017

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: agm005684609).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005684609
data_agm005684609
_cell_length_a     4.10993
_cell_length_b     8.60873
_cell_length_c     11.24349
_cell_angle_alpha  112.50919
_cell_angle_beta   100.53116
_cell_angle_gamma  90.00000
_cell_volume       360.23947
_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
  Y1 Y 0.66782 0.66782 0.33564 1.00000
  Y2 Y 0.00000 0.30280 0.00000 1.00000
  Y3 Y 0.33218 0.33218 0.66436 1.00000
  Y4 Y 1.00000 0.69720 1.00000 1.00000
  Co1 Co 0.55197 0.55197 0.10394 1.00000
  Co2 Co 0.44803 0.44803 0.89606 1.00000
  I1 I 0.16486 0.39280 0.32971 1.00000
  I2 I 0.83514 0.60720 0.67029 1.00000
  I3 I 0.16486 0.93692 0.32971 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.83514 0.06308 0.67029 1.00000
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