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RbMnHPtSe2

Alexandria ALEX

Alex-ID: agm006367695 · 空间群: P1 (#1)

基础信息

化学式
RbMnHPtSe2
Alex-ID
agm006367695
元素数
5
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
142.49
ų
晶胞参数 a
4.0014
Å
晶胞参数 b
5.1951
Å
晶胞参数 c
7.2402
Å
α 角
79.41
°
β 角
74.52
°
γ 角
89.05
°

组成

元素组成(原子分数)
组成信息
化学式
RbMnHPtSe2
Rb
1.00 · 16.7%
Mn
1.00 · 16.7%
H
1.00 · 16.7%
Pt
1.00 · 16.7%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1370
eV/atom
形成能
-0.4545
eV/atom
校正后总能量
-29.1732
eV
原始总能量
-29.1732
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
2.0078
总磁矩
3.9843
μB

其他信息

原型 ID

ABCDE2_363_spg1

分解产物

Rb7(MnSe2)5 MnPt3 Rb(MnSe2)4 Rb2H6Pt RbPt2Se3

计算时间

2024-02-25 09:37:58

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: agm006367695).

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 agm006367695
data_agm006367695
_cell_length_a     4.00135
_cell_length_b     5.19505
_cell_length_c     7.24017
_cell_angle_alpha  79.40686
_cell_angle_beta   74.52246
_cell_angle_gamma  89.05060
_cell_volume       142.48941
_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 0.51239 0.58702 0.18842 1.00000
  Mn1 Mn 0.71971 0.22024 0.76445 1.00000
  H1 H 0.51909 0.21036 0.56376 1.00000
  Pt1 Pt 0.27188 0.94392 0.65762 1.00000
  Se1 Se 0.82412 0.68383 0.58557 1.00000
  Se2 Se 0.10814 0.12679 0.98513 1.00000
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