K5(H6Rh)2

Alexandria ALEX

Alex-ID: agm006372001 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K5(H6Rh)2

Alex-ID

agm006372001

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

295.41

Å³

晶胞参数 a

6.1558

晶胞参数 b

5.7469

晶胞参数 c

9.4716

α 角

89.38

β 角

90.14

γ 角

61.85

组成

元素组成（原子分数）

组成信息

化学式

K5(H6Rh)2

5.00 · 26.3%

12.00 · 63.2%

2.00 · 10.5%

能量与稳定性

凸包上方能量

0.0755

eV/atom

形成能

-0.3013

eV/atom

校正后总能量

-64.8157

原始总能量

-64.8157

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.5055

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C12_936_spg2

分解产物

K3H6Rh KH9 K3H9Rh2

计算时间

2024-02-23 14:52:03

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: agm006372001).

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 agm006372001
data_agm006372001
_cell_length_a     6.15577
_cell_length_b     5.74690
_cell_length_c     9.47158
_cell_angle_alpha  89.38442
_cell_angle_beta   90.14475
_cell_angle_gamma  61.84937
_cell_volume       295.40824
_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 0.25259 0.12298 0.75547 1.00000
  K2 K 0.87873 0.80836 0.61354 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.12127 0.19164 0.38646 1.00000
  K5 K 0.74741 0.87702 0.24453 1.00000
  H1 H 0.03780 0.01594 0.02722 1.00000
  H2 H 0.13041 0.69556 0.40098 1.00000
  H3 H 0.29631 0.60695 0.72571 1.00000
  H4 H 0.33394 0.39765 0.22856 1.00000
  H5 H 0.65400 0.22332 0.77226 1.00000
  H6 H 0.49491 0.30916 0.50051 1.00000
  H7 H 0.50509 0.69084 0.49949 1.00000
  H8 H 0.66606 0.60235 0.77144 1.00000
  H9 H 0.34600 0.77668 0.22774 1.00000
  H10 H 0.86959 0.30444 0.59902 1.00000
  H11 H 0.70369 0.39305 0.27429 1.00000
  H12 H 0.96220 0.98406 0.97278 1.00000
  Rh1 Rh 0.57868 0.45792 0.65016 1.00000
  Rh2 Rh 0.42132 0.54208 0.34984 1.00000

获取直接链接