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RbMg(MnI4)2

Alexandria ALEX

Alex-ID: agm004883733 · 空间群: R-3 (#148)

基础信息

化学式
RbMg(MnI4)2
Alex-ID
agm004883733
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
496.04
ų
晶胞参数 a
7.3841
Å
晶胞参数 b
7.3841
Å
晶胞参数 c
11.3371
Å
α 角
70.99
°
β 角
70.99
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbMg(MnI4)2
Rb
1.00 · 8.3%
Mg
1.00 · 8.3%
Mn
2.00 · 16.7%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0621
eV/atom
形成能
-0.6742
eV/atom
校正后总能量
-41.3924
eV
原始总能量
-41.3924
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
9.4929
总磁矩
8.9999
μB

其他信息

原型 ID

ABC2D8_757_spg148

分解产物

Mg(MnI3)2 Rb2MnI4 MgI2 I

计算时间

2023-01-01 22:22:46.890118

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: agm004883733).

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 agm004883733
data_agm004883733
_cell_length_a     7.38407
_cell_length_b     7.38407
_cell_length_c     11.33712
_cell_angle_alpha  70.99448
_cell_angle_beta   70.99448
_cell_angle_gamma  60.00000
_cell_volume       496.04306
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.25443 0.25443 0.23672 1.00000
  Mn2 Mn 0.74557 0.74557 0.76328 1.00000
  I1 I 0.17156 0.17156 0.48532 1.00000
  I2 I 0.62691 0.27349 0.16541 1.00000
  I3 I 0.82844 0.82844 0.51468 1.00000
  I4 I 0.93418 0.62691 0.16541 1.00000
  I5 I 0.06582 0.37309 0.83459 1.00000
  I6 I 0.27349 0.93418 0.16541 1.00000
  I7 I 0.72651 0.06582 0.83459 1.00000
  I8 I 0.37309 0.72651 0.83459 1.00000
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