Rb4AuO

Alexandria ALEX

Alex-ID: agm003733653 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Rb4AuO

Alex-ID

agm003733653

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

530.38

Å³

晶胞参数 a

5.5543

晶胞参数 b

7.9391

晶胞参数 c

12.3442

α 角

90.00

β 角

103.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb4AuO

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0079

eV/atom

形成能

-0.7001

eV/atom

校正后总能量

-32.6131

原始总能量

-31.2085

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.5292

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_2048_spg36

分解产物

Rb12Au5O3 Rb5Au3 Rb3O

计算时间

2022-04-18 20:40:38.701933

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: agm003733653).

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

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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 agm003733653
data_agm003733653
_cell_length_a     5.55432
_cell_length_b     7.93910
_cell_length_c     12.34424
_cell_angle_alpha  90.00000
_cell_angle_beta   103.00148
_cell_angle_gamma  90.00000
_cell_volume       530.38129
_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
  Rb1 Rb 0.92444 0.27930 0.84888 1.00000
  Rb2 Rb 0.07556 0.77930 0.15112 1.00000
  Rb3 Rb 0.49824 0.02470 0.99648 1.00000
  Rb4 Rb 0.50176 0.52470 0.00352 1.00000
  Rb5 Rb 0.66422 0.53691 0.32844 1.00000
  Rb6 Rb 0.33578 0.03691 0.67156 1.00000
  Rb7 Rb 0.66015 0.03373 0.32031 1.00000
  Rb8 Rb 0.33985 0.53373 0.67969 1.00000
  Au1 Au 0.92197 0.77885 0.84393 1.00000
  Au2 Au 0.07803 0.27885 0.15607 1.00000
  O1 O 0.58919 0.77991 0.17838 1.00000
  O2 O 0.41081 0.27991 0.82162 1.00000

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