导航

HEAS Data Platform · 材料科学计算数据库

RbAuF5

Alexandria ALEX

Alex-ID: agm013226945 · 空间群: Immm (#71)

基础信息

化学式
RbAuF5
Alex-ID
agm013226945
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
281.12
ų
晶胞参数 a
7.1702
Å
晶胞参数 b
7.1702
Å
晶胞参数 c
7.8098
Å
α 角
56.90
°
β 角
123.10
°
γ 角
110.19
°

组成

元素组成(原子分数)
组成信息
化学式
RbAuF5
Rb
2.00 · 14.3%
Au
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0129
eV/atom
形成能
-1.9371
eV/atom
校正后总能量
-49.8153
eV
原始总能量
-49.8153
eV

电子结构

间接带隙
0.7892
eV
直接带隙
0.7892
eV
费米能级态密度
-0.4319
总磁矩
0.0842
μB

其他信息

原型 ID

ABC5_945_spg1

分解产物

RbAuF6 RbAuF4

计算时间

2025-02-07 02:13:33

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: agm013226945).

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 agm013226945
data_agm013226945
_cell_length_a     7.17020
_cell_length_b     7.17020
_cell_length_c     7.80979
_cell_angle_alpha  56.89672
_cell_angle_beta   123.10328
_cell_angle_gamma  110.19116
_cell_volume       281.12161
_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 0.25283 0.74717 0.25483 1.00000
  Rb2 Rb 0.74717 0.25283 0.74517 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  F1 F 0.99875 0.00125 0.24643 1.00000
  F2 F 0.82491 0.50626 0.16238 1.00000
  F3 F 0.50277 0.49723 0.75360 1.00000
  F4 F 0.49374 0.17509 0.16238 1.00000
  F5 F 0.23962 0.23962 0.50000 1.00000
  F6 F 0.76038 0.76038 0.50000 1.00000
  F7 F 0.50626 0.82491 0.83762 1.00000
  F8 F 0.49723 0.50277 0.24640 1.00000
  F9 F 0.17509 0.49374 0.83762 1.00000
  F10 F 0.00125 0.99875 0.75357 1.00000
获取直接链接