KAs2HRhO7

Alexandria ALEX

Alex-ID: agm006331102 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KAs2HRhO7

Alex-ID

agm006331102

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

337.88

Å³

晶胞参数 a

7.7989

晶胞参数 b

7.1357

晶胞参数 c

6.8116

α 角

92.15

β 角

86.33

γ 角

116.72

组成

元素组成（原子分数）

组成信息

化学式

KAs2HRhO7

2.00 · 8.3%

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.1073

eV/atom

形成能

-1.5282

eV/atom

校正后总能量

-148.0763

原始总能量

-138.2443

电子结构

间接带隙

0.5821

直接带隙

0.7252

费米能级态密度

-0.2472

总磁矩

1.9003

μB

其他信息

原型 ID

ABCD2E7_97_spg2

分解产物

KAs2HO6 HRhO2 KAsO3 As2O3 RhO2

计算时间

2024-04-07 14:39:56

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: agm006331102).

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 agm006331102
data_agm006331102
_cell_length_a     7.79885
_cell_length_b     7.13573
_cell_length_c     6.81163
_cell_angle_alpha  92.15393
_cell_angle_beta   86.33090
_cell_angle_gamma  116.72118
_cell_volume       337.87712
_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 0.25902 0.51321 0.64797 1.00000
  K2 K 0.74098 0.48679 0.35203 1.00000
  As1 As 0.11084 0.26845 0.13075 1.00000
  As2 As 0.88916 0.73155 0.86925 1.00000
  As3 As 0.72609 0.00208 0.62649 1.00000
  As4 As 0.27391 0.99792 0.37351 1.00000
  H1 H 0.21879 0.61106 0.25835 1.00000
  H2 H 0.78121 0.38894 0.74165 1.00000
  Rh1 Rh 0.62198 0.92687 0.12993 1.00000
  Rh2 Rh 0.37802 0.07313 0.87007 1.00000
  O1 O 0.28373 0.52387 0.19227 1.00000
  O2 O 0.71627 0.47613 0.80773 1.00000
  O3 O 0.86020 0.26418 0.61140 1.00000
  O4 O 0.13980 0.73582 0.38860 1.00000
  O5 O 0.55703 0.92137 0.83142 1.00000
  O6 O 0.44297 0.07863 0.16858 1.00000
  O7 O 0.88801 0.25165 0.13252 1.00000
  O8 O 0.11199 0.74835 0.86748 1.00000
  O9 O 0.60115 0.85889 0.42974 1.00000
  O10 O 0.39885 0.14111 0.57026 1.00000
  O11 O 0.88027 0.88234 0.66900 1.00000
  O12 O 0.11973 0.11766 0.33100 1.00000
  O13 O 0.19274 0.20603 0.91136 1.00000
  O14 O 0.80726 0.79397 0.08864 1.00000

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