KH6Rh(N3O4)2

Alexandria ALEX

Alex-ID: agm005241950 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

KH6Rh(N3O4)2

Alex-ID

agm005241950

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

1,068.23

Å³

晶胞参数 a

6.9549

晶胞参数 b

11.4651

晶胞参数 c

13.3967

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

KH6Rh(N3O4)2

4.00 · 4.5%

24.00 · 27.3%

4.00 · 4.5%

24.00 · 27.3%

32.00 · 36.4%

能量与稳定性

凸包上方能量

0.1241

eV/atom

形成能

-0.9530

eV/atom

校正后总能量

-544.9565

原始总能量

-522.4832

电子结构

间接带隙

2.7217

直接带隙

2.7217

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC6D6E8_0_spg19

分解产物

KNO3 H2O Rh(NO)2 N2

计算时间

2024-10-18 16:21:26

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: agm005241950).

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 agm005241950
data_agm005241950
_cell_length_a     6.95486
_cell_length_b     11.46514
_cell_length_c     13.39666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1068.22865
_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 0.67052 0.63365 0.01697 1.00000
  K2 K 0.82948 0.36635 0.51697 1.00000
  K3 K 0.17052 0.86635 0.98303 1.00000
  K4 K 0.32948 0.13365 0.48303 1.00000
  H1 H 0.06889 0.39128 0.29047 1.00000
  H2 H 0.43111 0.60872 0.79047 1.00000
  H3 H 0.56890 0.10872 0.70953 1.00000
  H4 H 0.93110 0.89128 0.20953 1.00000
  H5 H 0.14305 0.43226 0.17799 1.00000
  H6 H 0.35695 0.56774 0.67799 1.00000
  H7 H 0.64305 0.06774 0.82201 1.00000
  H8 H 0.85695 0.93226 0.32201 1.00000
  H9 H 0.95176 0.49593 0.22972 1.00000
  H10 H 0.54824 0.50407 0.72972 1.00000
  H11 H 0.45176 0.00407 0.77028 1.00000
  H12 H 0.04824 0.99593 0.27028 1.00000
  H13 H 0.44604 0.78274 0.35807 1.00000
  H14 H 0.05396 0.21726 0.85807 1.00000
  H15 H 0.94604 0.71726 0.64193 1.00000
  H16 H 0.55396 0.28274 0.14193 1.00000
  H17 H 0.60001 0.67093 0.36084 1.00000
  H18 H 0.89999 0.32907 0.86084 1.00000
  H19 H 0.10001 0.82907 0.63916 1.00000
  H20 H 0.39999 0.17093 0.13916 1.00000
  H21 H 0.45602 0.69638 0.45697 1.00000
  H22 H 0.04398 0.30362 0.95697 1.00000
  H23 H 0.95602 0.80362 0.54303 1.00000
  H24 H 0.54398 0.19638 0.04303 1.00000
  Rh1 Rh 0.27291 0.58150 0.31145 1.00000
  Rh2 Rh 0.22709 0.41850 0.81145 1.00000
  Rh3 Rh 0.77291 0.91850 0.68855 1.00000
  Rh4 Rh 0.72709 0.08150 0.18855 1.00000
  N1 N 0.22351 0.69775 0.19609 1.00000
  N2 N 0.27649 0.30225 0.69609 1.00000
  N3 N 0.72351 0.80225 0.80391 1.00000
  N4 N 0.77649 0.19775 0.30391 1.00000
  N5 N 0.33103 0.46120 0.42411 1.00000
  N6 N 0.16897 0.53880 0.92411 1.00000
  N7 N 0.83103 0.03880 0.57589 1.00000
  N8 N 0.66897 0.96120 0.07589 1.00000
  N9 N 0.04693 0.64991 0.39143 1.00000
  N10 N 0.45307 0.35009 0.89143 1.00000
  N11 N 0.54693 0.85009 0.60857 1.00000
  N12 N 0.95307 0.14991 0.10857 1.00000
  N13 N 0.49892 0.51778 0.22566 1.00000
  N14 N 0.00108 0.48222 0.72566 1.00000
  N15 N 0.99892 0.98222 0.77434 1.00000
  N16 N 0.50108 0.01778 0.27434 1.00000
  N17 N 0.08565 0.46174 0.24379 1.00000
  N18 N 0.41435 0.53826 0.74379 1.00000
  N19 N 0.58565 0.03826 0.75621 1.00000
  N20 N 0.91435 0.96174 0.25621 1.00000
  N21 N 0.46407 0.69771 0.38022 1.00000
  N22 N 0.03593 0.30229 0.88022 1.00000
  N23 N 0.96407 0.80229 0.61978 1.00000
  N24 N 0.53593 0.19771 0.11978 1.00000
  O1 O 0.92159 0.58488 0.42799 1.00000
  O2 O 0.57841 0.41512 0.92799 1.00000
  O3 O 0.42159 0.91512 0.57201 1.00000
  O4 O 0.07841 0.08488 0.07201 1.00000
  O5 O 0.03686 0.75845 0.40133 1.00000
  O6 O 0.46314 0.24155 0.90133 1.00000
  O7 O 0.53686 0.74155 0.59867 1.00000
  O8 O 0.96314 0.25845 0.09867 1.00000
  O9 O 0.22357 0.37420 0.43539 1.00000
  O10 O 0.27643 0.62580 0.93539 1.00000
  O11 O 0.72357 0.12580 0.56461 1.00000
  O12 O 0.77643 0.87420 0.06461 1.00000
  O13 O 0.05588 0.71746 0.16703 1.00000
  O14 O 0.44412 0.28254 0.66703 1.00000
  O15 O 0.55588 0.78254 0.83297 1.00000
  O16 O 0.94412 0.21746 0.33297 1.00000
  O17 O 0.46365 0.45324 0.15218 1.00000
  O18 O 0.03635 0.54676 0.65218 1.00000
  O19 O 0.96365 0.04676 0.84782 1.00000
  O20 O 0.53635 0.95324 0.34782 1.00000
  O21 O 0.47594 0.47427 0.47767 1.00000
  O22 O 0.02406 0.52573 0.97767 1.00000
  O23 O 0.97594 0.02573 0.52233 1.00000
  O24 O 0.52406 0.97427 0.02233 1.00000
  O25 O 0.36321 0.74716 0.15432 1.00000
  O26 O 0.13679 0.25284 0.65432 1.00000
  O27 O 0.86321 0.75284 0.84568 1.00000
  O28 O 0.63679 0.24716 0.34568 1.00000
  O29 O 0.66764 0.55067 0.24201 1.00000
  O30 O 0.83236 0.44933 0.74201 1.00000
  O31 O 0.16764 0.94933 0.75799 1.00000
  O32 O 0.33236 0.05067 0.25799 1.00000

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