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YCr2O8

Alexandria ALEX

Alex-ID: agm005929072 · 空间群: I4/mmm (#139)

基础信息

化学式
YCr2O8
Alex-ID
agm005929072
元素数
3
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
125.62
ų
晶胞参数 a
4.6895
Å
晶胞参数 b
4.6895
Å
晶胞参数 c
6.6050
Å
α 角
110.79
°
β 角
110.80
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
YCr2O8
Y
1.00 · 9.1%
Cr
2.00 · 18.2%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.5412
eV/atom
形成能
-1.6016
eV/atom
校正后总能量
-82.9929
eV
原始总能量
-73.3485
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
2.7886
总磁矩
-0.4076
μB

其他信息

原型 ID

AB2C8_790_spg139

分解产物

Cr5O12 Y2Cr3O12 YO8

计算时间

2023-09-28 04:12:15

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: agm005929072).

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 agm005929072
data_agm005929072
_cell_length_a     4.68954
_cell_length_b     4.68955
_cell_length_c     6.60498
_cell_angle_alpha  110.79426
_cell_angle_beta   110.79627
_cell_angle_gamma  89.99419
_cell_volume       125.62159
_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 0.49997 0.49997 1.00000 1.00000
  Cr1 Cr 0.74998 0.25000 0.50000 1.00000
  Cr2 Cr 0.25004 0.75002 0.50000 1.00000
  O1 O 0.89491 0.39543 0.29028 1.00000
  O2 O 0.10508 0.60457 0.70972 1.00000
  O3 O 0.60451 0.10514 0.70971 1.00000
  O4 O 0.10509 0.10511 0.70971 1.00000
  O5 O 0.39550 0.89487 0.29029 1.00000
  O6 O 0.89490 0.89486 0.29024 1.00000
  O7 O 0.39549 0.39546 0.29031 1.00000
  O8 O 0.60453 0.60457 0.70974 1.00000
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