K5(RhO3)2

Alexandria ALEX

Alex-ID: agm005648472 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

K5(RhO3)2

Alex-ID

agm005648472

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

526.26

Å³

晶胞参数 a

3.7709

晶胞参数 b

9.9761

晶胞参数 c

13.9894

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K5(RhO3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.1518

eV/atom

形成能

-1.2980

eV/atom

校正后总能量

-133.6749

原始总能量

-125.2474

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

13.6218

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_129_spg55

分解产物

K3RhO3 K3(RhO2)4 K4RhO4

计算时间

2023-06-21 19:19:04.276072

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: agm005648472).

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 agm005648472
data_agm005648472
_cell_length_a     3.77087
_cell_length_b     9.97615
_cell_length_c     13.98940
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       526.26337
_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
  K1 K 0.50000 0.34272 0.53712 1.00000
  K2 K 0.50000 0.65728 0.46288 1.00000
  K3 K 0.50000 0.84272 0.96288 1.00000
  K4 K 0.50000 0.15728 0.03712 1.00000
  K5 K 0.50000 0.56278 0.23152 1.00000
  K6 K 0.50000 0.43722 0.76848 1.00000
  K7 K 0.50000 0.06278 0.26848 1.00000
  K8 K 0.50000 0.93722 0.73152 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.32915 0.35144 1.00000
  Rh2 Rh 0.00000 0.67085 0.64856 1.00000
  Rh3 Rh 0.00000 0.82915 0.14856 1.00000
  Rh4 Rh 0.00000 0.17085 0.85144 1.00000
  O1 O 0.00000 0.16347 0.42422 1.00000
  O2 O 0.00000 0.83653 0.57578 1.00000
  O3 O 0.00000 0.66347 0.07578 1.00000
  O4 O 0.00000 0.33653 0.92422 1.00000
  O5 O 0.50000 0.31842 0.30998 1.00000
  O6 O 0.50000 0.68158 0.69002 1.00000
  O7 O 0.50000 0.81842 0.19002 1.00000
  O8 O 0.50000 0.18158 0.80998 1.00000
  O9 O 0.00000 0.52002 0.36556 1.00000
  O10 O 0.00000 0.47998 0.63444 1.00000
  O11 O 0.00000 0.02002 0.13444 1.00000
  O12 O 0.00000 0.97998 0.86556 1.00000

获取直接链接