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YO3

Alexandria ALEX

Alex-ID: agm005242464 · 空间群: Pnma (#62)

基础信息

化学式
YO3
Alex-ID
agm005242464
元素数
2
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
205.70
ų
晶胞参数 a
4.2641
Å
晶胞参数 b
6.4539
Å
晶胞参数 c
7.4745
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
YO3
Y
4.00 · 25.0%
O
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.5960
eV/atom
形成能
-2.0338
eV/atom
校正后总能量
-117.8914
eV
原始总能量
-109.4639
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0409
eV
费米能级态密度
5.2058
总磁矩
12.0031
μB

其他信息

原型 ID

AB3_246_spg62

分解产物

YO5 YO2

计算时间

2023-05-07 09:29:06.080514

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: agm005242464).

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 agm005242464
data_agm005242464
_cell_length_a     4.26412
_cell_length_b     6.45393
_cell_length_c     7.47454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.70166
_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 0.56235 0.65207 0.25000 1.00000
  Y2 Y 0.93765 0.15207 0.25000 1.00000
  Y3 Y 0.43765 0.34793 0.75000 1.00000
  Y4 Y 0.06235 0.84793 0.75000 1.00000
  O1 O 0.89790 0.85213 0.04768 1.00000
  O2 O 0.60210 0.35213 0.45232 1.00000
  O3 O 0.10210 0.14787 0.54768 1.00000
  O4 O 0.39790 0.64787 0.95232 1.00000
  O5 O 0.10210 0.14787 0.95232 1.00000
  O6 O 0.39790 0.64787 0.54768 1.00000
  O7 O 0.89790 0.85213 0.45232 1.00000
  O8 O 0.60210 0.35213 0.04768 1.00000
  O9 O 0.43312 0.00743 0.25000 1.00000
  O10 O 0.06688 0.50743 0.25000 1.00000
  O11 O 0.56688 0.99257 0.75000 1.00000
  O12 O 0.93312 0.49257 0.75000 1.00000
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