导航

HEAS Data Platform · 材料科学计算数据库

KNp(H3Rh)2

Alexandria ALEX

Alex-ID: agm007707151 · 空间群: P-1 (#2)

基础信息

化学式
KNp(H3Rh)2
Alex-ID
agm007707151
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
233.43
ų
晶胞参数 a
7.9286
Å
晶胞参数 b
5.8667
Å
晶胞参数 c
5.4360
Å
α 角
110.54
°
β 角
87.69
°
γ 角
99.58
°

组成

元素组成(原子分数)
组成信息
化学式
KNp(H3Rh)2
K
2.00 · 10.0%
Np
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0952
eV/atom
形成能
-0.2526
eV/atom
校正后总能量
-101.4207
eV
原始总能量
-101.4207
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0133
eV
费米能级态密度
11.4602
总磁矩
6.9750
μB

其他信息

原型 ID

ABC2D6_2548_spg2

分解产物

K(H3Rh)2 K3H9Rh2 NpH3 NpRh3

计算时间

2024-03-05 18:36:13.525528

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: agm007707151).

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 agm007707151
data_agm007707151
_cell_length_a     7.92860
_cell_length_b     5.86673
_cell_length_c     5.43604
_cell_angle_alpha  110.54467
_cell_angle_beta   87.69143
_cell_angle_gamma  99.57665
_cell_volume       233.43061
_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 0.47322 0.31323 0.66189 1.00000
  K2 K 0.52678 0.68677 0.33811 1.00000
  Np1 Np 0.96151 0.14604 0.35508 1.00000
  Np2 Np 0.03849 0.85396 0.64492 1.00000
  H1 H 0.85546 0.48678 0.62416 1.00000
  H2 H 0.21472 0.99428 0.35855 1.00000
  H3 H 0.14454 0.51322 0.37584 1.00000
  H4 H 0.78528 0.00572 0.64145 1.00000
  H5 H 0.69419 0.75395 0.92124 1.00000
  H6 H 0.13857 0.26356 0.71210 1.00000
  H7 H 0.30581 0.24605 0.07876 1.00000
  H8 H 0.86143 0.73644 0.28790 1.00000
  H9 H 0.71379 0.36269 0.99705 1.00000
  H10 H 0.66396 0.13713 0.27325 1.00000
  H11 H 0.28621 0.63731 0.00295 1.00000
  H12 H 0.33604 0.86287 0.72675 1.00000
  Rh1 Rh 0.74160 0.07560 0.97036 1.00000
  Rh2 Rh 0.12945 0.38397 0.04159 1.00000
  Rh3 Rh 0.25840 0.92440 0.02964 1.00000
  Rh4 Rh 0.87055 0.61603 0.95841 1.00000
获取直接链接