导航

HEAS Data Platform · 材料科学计算数据库

KHRuRhSe2

Alexandria ALEX

Alex-ID: agm006355183 · 空间群: P1 (#1)

基础信息

化学式
KHRuRhSe2
Alex-ID
agm006355183
元素数
5
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
127.99
ų
晶胞参数 a
3.8966
Å
晶胞参数 b
5.7399
Å
晶胞参数 c
6.3689
Å
α 角
108.28
°
β 角
107.91
°
γ 角
89.93
°

组成

元素组成(原子分数)
组成信息
化学式
KHRuRhSe2
K
1.00 · 16.7%
H
1.00 · 16.7%
Ru
1.00 · 16.7%
Rh
1.00 · 16.7%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2009
eV/atom
形成能
-0.3009
eV/atom
校正后总能量
-29.7557
eV
原始总能量
-29.7557
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.5747
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE2_19_spg8

分解产物

K(H3Rh)2 KHSe KRhSe2 RuSe2 Ru

计算时间

2024-02-25 09:02:58

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: agm006355183).

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 agm006355183
data_agm006355183
_cell_length_a     3.89665
_cell_length_b     5.73989
_cell_length_c     6.36889
_cell_angle_alpha  108.28020
_cell_angle_beta   107.91214
_cell_angle_gamma  89.93049
_cell_volume       127.98641
_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 0.31819 0.57760 0.79580 1.00000
  H1 H 0.84284 0.16512 0.47349 1.00000
  Ru1 Ru 0.53938 0.25630 0.25569 1.00000
  Rh1 Rh 0.08041 0.94068 0.32678 1.00000
  Se1 Se 0.59763 0.69810 0.37677 1.00000
  Se2 Se 0.92127 0.13436 0.02653 1.00000
获取直接链接