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YI3

Alexandria ALEX

Alex-ID: agm002192608 · 空间群: Cmcm (#63)

基础信息

化学式
YI3
Alex-ID
agm002192608
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
330.27
ų
晶胞参数 a
4.1612
Å
晶胞参数 b
8.0731
Å
晶胞参数 c
10.1732
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.90
°

组成

元素组成(原子分数)
组成信息
化学式
YI3
I
6.00 · 75.0%
Y
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0680
eV/atom
形成能
-1.3496
eV/atom
校正后总能量
-33.0234
eV
原始总能量
-33.0234
eV

电子结构

间接带隙
1.8378
eV
直接带隙
1.8957
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_25_spg63

分解产物

YI3

计算时间

2018-06-01 10:44:49

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: agm002192608).

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 agm002192608
data_agm002192608
_cell_length_a     4.16125
_cell_length_b     8.07305
_cell_length_c     10.17317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.89960
_cell_volume       330.26673
_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
  I1 I 0.34368 0.68791 0.42944 1.00000
  I2 I 0.65632 0.31209 0.57056 1.00000
  I3 I 0.89718 0.79489 0.75000 1.00000
  I4 I 0.10282 0.20511 0.25000 1.00000
  I5 I 0.34368 0.68791 0.07056 1.00000
  I6 I 0.65632 0.31209 0.92944 1.00000
  Y1 Y 0.74628 0.49282 0.25000 1.00000
  Y2 Y 0.25372 0.50718 0.75000 1.00000
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