导航

HEAS Data Platform · 材料科学计算数据库

Ca2YUO6

Alexandria ALEX

Alex-ID: agm004948314 · 空间群: R3 (#146)

基础信息

化学式
Ca2YUO6
Alex-ID
agm004948314
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
150.10
ų
晶胞参数 a
5.8645
Å
晶胞参数 b
5.8645
Å
晶胞参数 c
6.0714
Å
α 角
61.12
°
β 角
61.12
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2YUO6
Ca
2.00 · 20.0%
Y
1.00 · 10.0%
U
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-3.7006
eV/atom
校正后总能量
-88.5104
eV
原始总能量
-84.2967
eV

电子结构

间接带隙
0.8350
eV
直接带隙
0.8410
eV
费米能级态密度
-0.1956
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Ca11U5O24 Ca5U3O12 Y2O3

计算时间

2022-07-29 09:35:18.362251

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: agm004948314).

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 agm004948314
data_agm004948314
_cell_length_a     5.86451
_cell_length_b     5.86449
_cell_length_c     6.07142
_cell_angle_alpha  61.12042
_cell_angle_beta   61.12036
_cell_angle_gamma  59.99956
_cell_volume       150.10206
_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
  Ca1 Ca 0.53414 0.53414 0.39759 1.00000
  Ca2 Ca 0.03022 0.03023 0.90934 1.00000
  Y1 Y 0.81190 0.81191 0.56429 1.00000
  U1 U 0.31674 0.31674 0.04977 1.00000
  O1 O 0.59341 0.19109 0.25900 1.00000
  O2 O 0.19109 0.95649 0.25899 1.00000
  O3 O 0.95650 0.59342 0.25900 1.00000
  O4 O 0.43885 0.67873 0.77240 1.00000
  O5 O 0.67873 0.11001 0.77241 1.00000
  O6 O 0.11001 0.43885 0.77242 1.00000
获取直接链接