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YbI2O

Alexandria ALEX

Alex-ID: agm005238802 · 空间群: Pnma (#62)

基础信息

化学式
YbI2O
Alex-ID
agm005238802
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
553.34
ų
晶胞参数 a
6.2951
Å
晶胞参数 b
6.4148
Å
晶胞参数 c
13.7026
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YbI2O
Yb
4.00 · 25.0%
I
8.00 · 50.0%
O
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.2537
eV/atom
形成能
-1.5149
eV/atom
校正后总能量
-62.5757
eV
原始总能量
-59.7666
eV

电子结构

间接带隙
0.0654
eV
直接带隙
0.0939
eV
费米能级态密度
81.8503
总磁矩
0.8534
μB

其他信息

原型 ID

ABC2_8755_spg62

分解产物

Yb3O4 YbI2 I

计算时间

2023-05-07 13:41:47.909768

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: agm005238802).

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 agm005238802
data_agm005238802
_cell_length_a     6.29515
_cell_length_b     6.41477
_cell_length_c     13.70256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       553.33524
_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
  Yb1 Yb 0.25000 0.06294 0.15171 1.00000
  Yb2 Yb 0.25000 0.56294 0.34829 1.00000
  Yb3 Yb 0.75000 0.93706 0.84829 1.00000
  Yb4 Yb 0.75000 0.43706 0.65171 1.00000
  I1 I 0.25000 0.93054 0.90815 1.00000
  I2 I 0.25000 0.43054 0.59185 1.00000
  I3 I 0.75000 0.06946 0.09185 1.00000
  I4 I 0.75000 0.56946 0.40815 1.00000
  I5 I 0.75000 0.41895 0.91555 1.00000
  I6 I 0.75000 0.91895 0.58445 1.00000
  I7 I 0.25000 0.58105 0.08445 1.00000
  I8 I 0.25000 0.08105 0.41555 1.00000
  O1 O 0.25000 0.38567 0.21121 1.00000
  O2 O 0.25000 0.88567 0.28879 1.00000
  O3 O 0.75000 0.61433 0.78879 1.00000
  O4 O 0.75000 0.11433 0.71121 1.00000
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