Sr2UIrO8

Alexandria ALEX

Alex-ID: agm004902201 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Sr2UIrO8

Alex-ID

agm004902201

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

190.40

Å³

晶胞参数 a

5.3163

晶胞参数 b

5.3190

晶胞参数 c

6.7360

α 角

89.99

β 角

90.01

γ 角

91.67

组成

元素组成（原子分数）

组成信息

化学式

Sr2UIrO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1300

eV/atom

形成能

-2.6707

eV/atom

校正后总能量

-95.2423

原始总能量

-89.6240

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

8.7754

总磁矩

1.5354

μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

Sr2UO5 SrUO4 Sr4Ir6O19 SrO10

计算时间

2023-01-07 11:36:20.687009

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: agm004902201).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004902201
data_agm004902201
_cell_length_a     5.31633
_cell_length_b     5.31898
_cell_length_c     6.73603
_cell_angle_alpha  89.98762
_cell_angle_beta   90.01208
_cell_angle_gamma  91.67254
_cell_volume       190.39632
_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
  Sr1 Sr 0.50028 0.50017 0.75763 1.00000
  Sr2 Sr 0.49972 0.49983 0.24237 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.16894 0.83033 0.23577 1.00000
  O2 O 0.74925 0.75094 0.00022 1.00000
  O3 O 0.83131 0.16998 0.23565 1.00000
  O4 O 0.83106 0.16967 0.76423 1.00000
  O5 O 0.25075 0.24906 0.99978 1.00000
  O6 O 0.16869 0.83002 0.76435 1.00000
  O7 O 0.73447 0.73581 0.49982 1.00000
  O8 O 0.26553 0.26419 0.50018 1.00000

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