Na4MnNi2RhO8

Alexandria ALEX

Alex-ID: agm010342781 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Na4MnNi2RhO8

Alex-ID

agm010342781

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

173.24

Å³

晶胞参数 a

5.5955

晶胞参数 b

5.5955

晶胞参数 c

10.6745

α 角

81.48

β 角

98.52

γ 角

148.36

组成

元素组成（原子分数）

组成信息

化学式

Na4MnNi2RhO8

4.00 · 25.0%

1.00 · 6.3%

2.00 · 12.5%

1.00 · 6.3%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0434

eV/atom

形成能

-1.5035

eV/atom

校正后总能量

-97.0860

原始总能量

-85.4588

电子结构

间接带隙

0.0000

直接带隙

0.0516

费米能级态密度

5.1835

总磁矩

5.9772

μB

其他信息

原型 ID

ABC2D4E8_3_spg8

分解产物

Na3Ni2RhO6 Na5Mn2Ni2RhO10

计算时间

2025-03-12 11:01:50

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: agm010342781).

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 agm010342781
data_agm010342781
_cell_length_a     5.59552
_cell_length_b     5.59552
_cell_length_c     10.67448
_cell_angle_alpha  81.48351
_cell_angle_beta   98.51649
_cell_angle_gamma  148.35880
_cell_volume       173.23978
_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
  Na1 Na 0.00045 0.99955 0.00156 1.00000
  Na2 Na 0.49946 0.50054 0.75651 1.00000
  Na3 Na 0.00167 0.99833 0.50102 1.00000
  Na4 Na 0.49847 0.50153 0.24248 1.00000
  Mn1 Mn 0.25210 0.74790 0.37024 1.00000
  Ni1 Ni 0.75313 0.24687 0.12046 1.00000
  Ni2 Ni 0.24700 0.75300 0.88148 1.00000
  Rh1 Rh 0.74700 0.25300 0.62365 1.00000
  O1 O 0.84099 0.15901 0.79986 1.00000
  O2 O 0.34869 0.65131 0.55161 1.00000
  O3 O 0.85259 0.14741 0.32151 1.00000
  O4 O 0.35519 0.64481 0.06038 1.00000
  O5 O 0.65346 0.34654 0.43699 1.00000
  O6 O 0.15558 0.84442 0.20707 1.00000
  O7 O 0.64622 0.35378 0.94058 1.00000
  O8 O 0.14483 0.85517 0.68461 1.00000

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