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Y5(CoI)2

Alexandria ALEX

Alex-ID: agm009719082 · 空间群: Cmce (#64)

基础信息

化学式
Y5(CoI)2
Alex-ID
agm009719082
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
486.64
ų
晶胞参数 a
9.1555
Å
晶胞参数 b
9.1555
Å
晶胞参数 c
7.6544
Å
α 角
90.00
°
β 角
90.00
°
γ 角
130.67
°

组成

元素组成(原子分数)
组成信息
化学式
Y5(CoI)2
Y
10.00 · 55.6%
Co
4.00 · 22.2%
I
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0820
eV/atom
形成能
-0.4760
eV/atom
校正后总能量
-107.8949
eV
原始总能量
-107.8949
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
16.3910
总磁矩
0.0002
μB

其他信息

原型 ID

A2B2C5_59_spg64

分解产物

Y3Co Y12Co2I17 Y2Co2I

计算时间

2024-03-24 19:56:02.663946

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: agm009719082).

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 agm009719082
data_agm009719082
_cell_length_a     9.15549
_cell_length_b     9.15549
_cell_length_c     7.65439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.67166
_cell_volume       486.63631
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.75949 0.55040 0.15543 1.00000
  Y4 Y 0.44960 0.24051 0.84457 1.00000
  Y5 Y 0.94960 0.74051 0.65543 1.00000
  Y6 Y 0.25949 0.05040 0.34457 1.00000
  Y7 Y 0.24051 0.44960 0.84457 1.00000
  Y8 Y 0.55040 0.75949 0.15543 1.00000
  Y9 Y 0.05040 0.25949 0.34457 1.00000
  Y10 Y 0.74051 0.94960 0.65543 1.00000
  Co1 Co 0.85866 0.85866 0.36019 1.00000
  Co2 Co 0.14134 0.14134 0.63981 1.00000
  Co3 Co 0.64134 0.64134 0.86019 1.00000
  Co4 Co 0.35866 0.35866 0.13981 1.00000
  I1 I 0.21470 0.78530 0.00000 1.00000
  I2 I 0.71470 0.28530 0.50000 1.00000
  I3 I 0.78530 0.21470 0.00000 1.00000
  I4 I 0.28530 0.71470 0.50000 1.00000
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