RbMn8O16

Alexandria ALEX

Alex-ID: agm008304751 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbMn8O16

Alex-ID

agm008304751

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

296.72

Å³

晶胞参数 a

5.8889

晶胞参数 b

7.2484

晶胞参数 c

7.2510

α 角

87.60

β 角

78.27

γ 角

78.27

组成

元素组成（原子分数）

组成信息

化学式

RbMn8O16

1.00 · 4.0%

8.00 · 32.0%

16.00 · 64.0%

能量与稳定性

凸包上方能量

0.0006

eV/atom

形成能

-1.8882

eV/atom

校正后总能量

-200.8600

原始总能量

-176.1765

电子结构

间接带隙

0.0000

直接带隙

0.0259

费米能级态密度

6.8039

总磁矩

25.0000

μB

其他信息

原型 ID

AB8C16_1_spg1

分解产物

RbMn8O16

计算时间

2024-09-27 11:56:27.473104

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: agm008304751).

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 agm008304751
data_agm008304751
_cell_length_a     5.88893
_cell_length_b     7.24841
_cell_length_c     7.25097
_cell_angle_alpha  87.60104
_cell_angle_beta   78.27159
_cell_angle_gamma  78.27051
_cell_volume       296.72054
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.57525 0.18313 0.51542 1.00000
  Mn2 Mn 0.07608 0.18344 0.51182 1.00000
  Mn3 Mn 0.92392 0.81656 0.48818 1.00000
  Mn4 Mn 0.42475 0.81687 0.48458 1.00000
  Mn5 Mn 0.16810 0.51153 0.81663 1.00000
  Mn6 Mn 0.66674 0.51531 0.81687 1.00000
  Mn7 Mn 0.33326 0.48469 0.18313 1.00000
  Mn8 Mn 0.83190 0.48847 0.18337 1.00000
  O1 O 0.67327 0.95058 0.36213 1.00000
  O2 O 0.17072 0.95060 0.36100 1.00000
  O3 O 0.82928 0.04940 0.63900 1.00000
  O4 O 0.32673 0.04942 0.63787 1.00000
  O5 O 0.64862 0.36228 0.04946 1.00000
  O6 O 0.14576 0.36086 0.04999 1.00000
  O7 O 0.85424 0.63914 0.95001 1.00000
  O8 O 0.35138 0.63772 0.95054 1.00000
  O9 O 0.97850 0.37412 0.70876 1.00000
  O10 O 0.47977 0.37619 0.70778 1.00000
  O11 O 0.52023 0.62381 0.29222 1.00000
  O12 O 0.02150 0.62588 0.29124 1.00000
  O13 O 0.66701 0.70690 0.62293 1.00000
  O14 O 0.16708 0.70865 0.62583 1.00000
  O15 O 0.83292 0.29135 0.37417 1.00000
  O16 O 0.33299 0.29310 0.37707 1.00000

获取直接链接