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RbNa4MnO4

Alexandria ALEX

Alex-ID: agm022018331 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式
RbNa4MnO4
Alex-ID
agm022018331
元素数
4
位点数
80
空间群
Pbca (#61)
晶系
orthorhombic
体积
1,270.77
ų
晶胞参数 a
6.0411
Å
晶胞参数 b
11.0622
Å
晶胞参数 c
19.0157
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbNa4MnO4
Rb
8.00 · 10.0%
Na
32.00 · 40.0%
Mn
8.00 · 10.0%
O
32.00 · 40.0%

能量与稳定性

凸包上方能量
0.0172
eV/atom
形成能
-1.6306
eV/atom
校正后总能量
-412.4182
eV
原始总能量
-376.4981
eV

电子结构

间接带隙
0.9294
eV
直接带隙
0.9508
eV
费米能级态密度
-0.2694
总磁矩
32.0000
μB

其他信息

原型 ID

ABC4D4_4_spg61

分解产物

Na4Mn2O5 Rb3MnO3 Na2O

计算时间

2024-09-23 03:34:26.166565

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: agm022018331).

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 agm022018331
data_agm022018331
_cell_length_a     6.04107
_cell_length_b     11.06222
_cell_length_c     19.01569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1270.77457
_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 0.88725 0.65971 0.00181 1.00000
  Rb2 Rb 0.61275 0.15971 0.99819 1.00000
  Rb3 Rb 0.38725 0.34029 0.49819 1.00000
  Rb4 Rb 0.11275 0.84029 0.50181 1.00000
  Rb5 Rb 0.11275 0.34029 0.99819 1.00000
  Rb6 Rb 0.38725 0.84029 0.00181 1.00000
  Rb7 Rb 0.61275 0.65971 0.50181 1.00000
  Rb8 Rb 0.88725 0.15971 0.49819 1.00000
  Na1 Na 0.88865 0.68555 0.65413 1.00000
  Na2 Na 0.61135 0.18555 0.34587 1.00000
  Na3 Na 0.38865 0.31445 0.84587 1.00000
  Na4 Na 0.11135 0.81445 0.15413 1.00000
  Na5 Na 0.11135 0.31445 0.34587 1.00000
  Na6 Na 0.38865 0.81445 0.65413 1.00000
  Na7 Na 0.61135 0.68555 0.15413 1.00000
  Na8 Na 0.88865 0.18555 0.84587 1.00000
  Na9 Na 0.57471 0.81766 0.82038 1.00000
  Na10 Na 0.92529 0.31766 0.17962 1.00000
  Na11 Na 0.07471 0.18234 0.67962 1.00000
  Na12 Na 0.42529 0.68234 0.32038 1.00000
  Na13 Na 0.42529 0.18234 0.17962 1.00000
  Na14 Na 0.07471 0.68234 0.82038 1.00000
  Na15 Na 0.92529 0.81766 0.32038 1.00000
  Na16 Na 0.57471 0.31766 0.67962 1.00000
  Na17 Na 0.54652 0.56271 0.75939 1.00000
  Na18 Na 0.95348 0.06271 0.24061 1.00000
  Na19 Na 0.04652 0.43729 0.74061 1.00000
  Na20 Na 0.45348 0.93729 0.25939 1.00000
  Na21 Na 0.45348 0.43729 0.24061 1.00000
  Na22 Na 0.04652 0.93729 0.75939 1.00000
  Na23 Na 0.95348 0.56271 0.25939 1.00000
  Na24 Na 0.54652 0.06271 0.74061 1.00000
  Na25 Na 0.90360 0.94137 0.93160 1.00000
  Na26 Na 0.59640 0.44137 0.06840 1.00000
  Na27 Na 0.40360 0.05863 0.56840 1.00000
  Na28 Na 0.09640 0.55863 0.43160 1.00000
  Na29 Na 0.09640 0.05863 0.06840 1.00000
  Na30 Na 0.40360 0.55863 0.93160 1.00000
  Na31 Na 0.59640 0.94137 0.43160 1.00000
  Na32 Na 0.90360 0.44137 0.56840 1.00000
  Mn1 Mn 0.80830 0.96134 0.62881 1.00000
  Mn2 Mn 0.69170 0.46134 0.37119 1.00000
  Mn3 Mn 0.30830 0.03866 0.87119 1.00000
  Mn4 Mn 0.19170 0.53866 0.12881 1.00000
  Mn5 Mn 0.19170 0.03866 0.37119 1.00000
  Mn6 Mn 0.30830 0.53866 0.62881 1.00000
  Mn7 Mn 0.69170 0.96134 0.12881 1.00000
  Mn8 Mn 0.80830 0.46134 0.87119 1.00000
  O1 O 0.62264 0.52097 0.63872 1.00000
  O2 O 0.87736 0.02097 0.36128 1.00000
  O3 O 0.12264 0.47903 0.86128 1.00000
  O4 O 0.37736 0.97903 0.13872 1.00000
  O5 O 0.37736 0.47903 0.36128 1.00000
  O6 O 0.12264 0.97903 0.63872 1.00000
  O7 O 0.87736 0.52097 0.13872 1.00000
  O8 O 0.62264 0.02097 0.86128 1.00000
  O9 O 0.63413 0.89228 0.55418 1.00000
  O10 O 0.86587 0.39228 0.44582 1.00000
  O11 O 0.13413 0.10772 0.94582 1.00000
  O12 O 0.36587 0.60772 0.05418 1.00000
  O13 O 0.36587 0.10772 0.44582 1.00000
  O14 O 0.13413 0.60772 0.55418 1.00000
  O15 O 0.86587 0.89228 0.05418 1.00000
  O16 O 0.63413 0.39228 0.94582 1.00000
  O17 O 0.72903 0.85802 0.70738 1.00000
  O18 O 0.77097 0.35802 0.29262 1.00000
  O19 O 0.22903 0.14198 0.79262 1.00000
  O20 O 0.27097 0.64198 0.20738 1.00000
  O21 O 0.27097 0.14198 0.29262 1.00000
  O22 O 0.22903 0.64198 0.70738 1.00000
  O23 O 0.77097 0.85802 0.20738 1.00000
  O24 O 0.72903 0.35802 0.79262 1.00000
  O25 O 0.70877 0.63171 0.86665 1.00000
  O26 O 0.79123 0.13171 0.13335 1.00000
  O27 O 0.20877 0.36829 0.63335 1.00000
  O28 O 0.29123 0.86829 0.36665 1.00000
  O29 O 0.29123 0.36829 0.13335 1.00000
  O30 O 0.20877 0.86829 0.86665 1.00000
  O31 O 0.79123 0.63171 0.36665 1.00000
  O32 O 0.70877 0.13171 0.63335 1.00000
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