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Rb2MnPSe4

Alexandria ALEX

Alex-ID: agm004769445 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Rb2MnPSe4
Alex-ID
agm004769445
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
546.13
ų
晶胞参数 a
6.4416
Å
晶胞参数 b
7.5625
Å
晶胞参数 c
12.8025
Å
α 角
83.85
°
β 角
75.43
°
γ 角
64.79
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2MnPSe4
Rb
4.00 · 25.0%
Mn
2.00 · 12.5%
P
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1460
eV/atom
形成能
-0.6082
eV/atom
校正后总能量
-70.6858
eV
原始总能量
-70.6858
eV

电子结构

间接带隙
0.2739
eV
直接带隙
0.2739
eV
费米能级态密度
0.0688
总磁矩
8.0180
μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

Rb(MnSe2)4 MnP4 Rb3PSe4 MnP

计算时间

2023-01-28 08:35:50.035600

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: agm004769445).

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 agm004769445
data_agm004769445
_cell_length_a     6.44157
_cell_length_b     7.56253
_cell_length_c     12.80251
_cell_angle_alpha  83.84939
_cell_angle_beta   75.42931
_cell_angle_gamma  64.79317
_cell_volume       546.13167
_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 0.18001 0.00000 0.63998 1.00000
  Rb2 Rb 0.81999 1.00000 0.36002 1.00000
  Rb3 Rb 0.56999 0.50000 0.86002 1.00000
  Rb4 Rb 0.93001 0.50000 0.13998 1.00000
  Mn1 Mn 0.75000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.31306 0.80994 0.10082 1.00000
  Se2 Se 0.22382 0.19006 0.89918 1.00000
  Se3 Se 0.87700 0.80994 0.89918 1.00000
  Se4 Se 0.58612 0.19006 0.10082 1.00000
  Se5 Se 0.43694 0.69006 0.39918 1.00000
  Se6 Se 0.52618 0.30994 0.60082 1.00000
  Se7 Se 0.87300 0.69006 0.60082 1.00000
  Se8 Se 0.16388 0.30994 0.39918 1.00000
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