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RbNiHRhS2

Alexandria ALEX

Alex-ID: agm006362804 · 空间群: P1 (#1)

基础信息

化学式
RbNiHRhS2
Alex-ID
agm006362804
元素数
5
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
128.44
ų
晶胞参数 a
3.9015
Å
晶胞参数 b
5.7909
Å
晶胞参数 c
6.3916
Å
α 角
109.14
°
β 角
103.33
°
γ 角
99.02
°

组成

元素组成(原子分数)
组成信息
化学式
RbNiHRhS2
Rb
1.00 · 16.7%
Ni
1.00 · 16.7%
H
1.00 · 16.7%
Rh
1.00 · 16.7%
S
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1339
eV/atom
形成能
-0.6575
eV/atom
校正后总能量
-29.5427
eV
原始总能量
-28.2158
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
2.6758
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE2_14_spg8

分解产物

Rb2Ni3S4 Rh17S15 NiH RbHS Rh

计算时间

2024-02-25 11:18:07

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: agm006362804).

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 agm006362804
data_agm006362804
_cell_length_a     3.90147
_cell_length_b     5.79090
_cell_length_c     6.39156
_cell_angle_alpha  109.13986
_cell_angle_beta   103.32557
_cell_angle_gamma  99.01816
_cell_volume       128.43994
_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
  Rb1 Rb 0.58290 0.42081 0.23491 1.00000
  Ni1 Ni 0.34340 0.71065 0.75513 1.00000
  H1 H 0.32321 0.83293 0.54720 1.00000
  Rh1 Rh 0.66931 0.09381 0.68342 1.00000
  S1 S 0.20644 0.30890 0.65611 1.00000
  S2 S 0.91941 0.86074 0.86819 1.00000
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