导航

HEAS Data Platform · 材料科学计算数据库

RbCuHIrSe2

Alexandria ALEX

Alex-ID: agm006366348 · 空间群: P1 (#1)

基础信息

化学式
RbCuHIrSe2
Alex-ID
agm006366348
元素数
5
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
153.13
ų
晶胞参数 a
4.3507
Å
晶胞参数 b
6.1928
Å
晶胞参数 c
5.8989
Å
α 角
102.39
°
β 角
89.91
°
γ 角
99.22
°

组成

元素组成(原子分数)
组成信息
化学式
RbCuHIrSe2
Rb
1.00 · 16.7%
Cu
1.00 · 16.7%
H
1.00 · 16.7%
Ir
1.00 · 16.7%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2000
eV/atom
形成能
-0.2622
eV/atom
校正后总能量
-25.7826
eV
原始总能量
-25.7826
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3195
eV
费米能级态密度
1.6280
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE2_12_spg1

分解产物

Rb(IrSe2)4 RbCuSe Rb2H7Ir Ir Cu

计算时间

2024-02-25 07:57:14

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: agm006366348).

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 agm006366348
data_agm006366348
_cell_length_a     4.35068
_cell_length_b     6.19278
_cell_length_c     5.89885
_cell_angle_alpha  102.39382
_cell_angle_beta   89.90550
_cell_angle_gamma  99.22119
_cell_volume       153.13331
_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 0.74582 0.45009 0.24791 1.00000
  Cu1 Cu 0.63003 0.10534 0.71002 1.00000
  H1 H 0.33064 0.83929 0.51113 1.00000
  Ir1 Ir 0.31227 0.70801 0.71950 1.00000
  Se1 Se 0.18819 0.30476 0.70178 1.00000
  Se2 Se 0.83772 0.82035 0.85460 1.00000
获取直接链接