Rb7Mn2O8

Alexandria ALEX

Alex-ID: agm007990161 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Rb7Mn2O8

Alex-ID

agm007990161

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,476.70

Å³

晶胞参数 a

6.5902

晶胞参数 b

10.5514

晶胞参数 c

21.2531

α 角

90.00

β 角

92.25

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb7Mn2O8

28.00 · 41.2%

8.00 · 11.8%

32.00 · 47.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7179

eV/atom

校正后总能量

-375.9255

原始总能量

-340.0054

电子结构

间接带隙

0.6664

直接带隙

0.6718

费米能级态密度

-1.0300

总磁矩

20.0000

μB

其他信息

原型 ID

A2B7C8_5_spg14

分解产物

Rb7Mn2O8

计算时间

2025-01-08 06:44:37.275208

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: agm007990161).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007990161
data_agm007990161
_cell_length_a     6.59015
_cell_length_b     10.55144
_cell_length_c     21.25307
_cell_angle_alpha  90.00000
_cell_angle_beta   92.25219
_cell_angle_gamma  90.00000
_cell_volume       1476.70382
_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 0.59294 0.45605 0.13010 1.00000
  Rb2 Rb 0.40706 0.95605 0.36990 1.00000
  Rb3 Rb 0.40706 0.54395 0.86990 1.00000
  Rb4 Rb 0.59294 0.04395 0.63010 1.00000
  Rb5 Rb 0.80230 0.10971 0.46931 1.00000
  Rb6 Rb 0.19770 0.60971 0.03069 1.00000
  Rb7 Rb 0.19770 0.89029 0.53069 1.00000
  Rb8 Rb 0.80230 0.39029 0.96931 1.00000
  Rb9 Rb 0.90764 0.16421 0.11372 1.00000
  Rb10 Rb 0.09236 0.66421 0.38628 1.00000
  Rb11 Rb 0.09236 0.83579 0.88628 1.00000
  Rb12 Rb 0.90764 0.33579 0.61372 1.00000
  Rb13 Rb 0.40664 0.17060 0.18729 1.00000
  Rb14 Rb 0.59336 0.67060 0.31271 1.00000
  Rb15 Rb 0.59336 0.82940 0.81271 1.00000
  Rb16 Rb 0.40664 0.32940 0.68729 1.00000
  Rb17 Rb 0.72329 0.43905 0.45674 1.00000
  Rb18 Rb 0.27671 0.93905 0.04326 1.00000
  Rb19 Rb 0.27671 0.56095 0.54326 1.00000
  Rb20 Rb 0.72329 0.06095 0.95674 1.00000
  Rb21 Rb 0.87656 0.99851 0.28754 1.00000
  Rb22 Rb 0.12344 0.49851 0.21246 1.00000
  Rb23 Rb 0.12344 0.00149 0.71246 1.00000
  Rb24 Rb 0.87656 0.50149 0.78754 1.00000
  Rb25 Rb 0.21871 0.29896 0.37104 1.00000
  Rb26 Rb 0.78129 0.79896 0.12896 1.00000
  Rb27 Rb 0.78129 0.70104 0.62896 1.00000
  Rb28 Rb 0.21871 0.20104 0.87104 1.00000
  Mn1 Mn 0.71327 0.78032 0.47224 1.00000
  Mn2 Mn 0.28673 0.28032 0.02776 1.00000
  Mn3 Mn 0.28673 0.21968 0.52776 1.00000
  Mn4 Mn 0.71327 0.71968 0.97224 1.00000
  Mn5 Mn 0.28548 0.65834 0.70630 1.00000
  Mn6 Mn 0.28548 0.84166 0.20630 1.00000
  Mn7 Mn 0.71452 0.15834 0.79370 1.00000
  Mn8 Mn 0.71452 0.34166 0.29370 1.00000
  O1 O 0.82300 0.27803 0.22816 1.00000
  O2 O 0.17700 0.77803 0.27184 1.00000
  O3 O 0.17700 0.72197 0.77184 1.00000
  O4 O 0.82300 0.22197 0.72816 1.00000
  O5 O 0.67961 0.22482 0.34855 1.00000
  O6 O 0.32039 0.72482 0.15145 1.00000
  O7 O 0.32039 0.77518 0.65145 1.00000
  O8 O 0.67961 0.27518 0.84855 1.00000
  O9 O 0.48205 0.40816 0.27105 1.00000
  O10 O 0.51795 0.90816 0.22895 1.00000
  O11 O 0.51795 0.59184 0.72895 1.00000
  O12 O 0.48205 0.09184 0.77105 1.00000
  O13 O 0.87175 0.46030 0.32424 1.00000
  O14 O 0.12825 0.96030 0.17576 1.00000
  O15 O 0.12825 0.53970 0.67576 1.00000
  O16 O 0.87175 0.03970 0.82424 1.00000
  O17 O 0.52823 0.21334 0.05817 1.00000
  O18 O 0.47177 0.78666 0.94183 1.00000
  O19 O 0.52823 0.28666 0.55817 1.00000
  O20 O 0.89506 0.66392 0.50414 1.00000
  O21 O 0.28277 0.11385 0.46076 1.00000
  O22 O 0.71723 0.61385 0.03924 1.00000
  O23 O 0.71723 0.88615 0.53924 1.00000
  O24 O 0.28277 0.38615 0.96076 1.00000
  O25 O 0.79324 0.85549 0.39941 1.00000
  O26 O 0.20676 0.35549 0.10059 1.00000
  O27 O 0.20676 0.14451 0.60059 1.00000
  O28 O 0.79324 0.64451 0.89941 1.00000
  O29 O 0.89506 0.83608 0.00414 1.00000
  O30 O 0.10494 0.33608 0.49586 1.00000
  O31 O 0.10494 0.16392 0.99586 1.00000
  O32 O 0.47177 0.71334 0.44183 1.00000

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