Na5Mn3(NiO5)2

Alexandria ALEX

Alex-ID: agm010770518 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na5Mn3(NiO5)2

Alex-ID

agm010770518

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

213.15

Å³

晶胞参数 a

5.3122

晶胞参数 b

6.3970

晶胞参数 c

7.0416

α 角

107.64

β 角

96.92

γ 角

106.39

组成

元素组成（原子分数）

组成信息

化学式

Na5Mn3(NiO5)2

5.00 · 25.0%

3.00 · 15.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7401

eV/atom

校正后总能量

-130.0551

原始总能量

-113.6616

电子结构

间接带隙

0.0000

直接带隙

0.0766

费米能级态密度

3.7416

总磁矩

14.0000

μB

其他信息

原型 ID

A2B3C5D10_43_spg2

分解产物

Na5Mn3(NiO5)2

计算时间

2024-03-07 09:19:26.029291

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: agm010770518).

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 agm010770518
data_agm010770518
_cell_length_a     5.31222
_cell_length_b     6.39700
_cell_length_c     7.04156
_cell_angle_alpha  107.63526
_cell_angle_beta   96.91614
_cell_angle_gamma  106.39318
_cell_volume       213.15089
_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 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.79305 0.09498 0.59624 1.00000
  Na3 Na 0.59612 0.70225 0.19399 1.00000
  Na4 Na 0.40388 0.29775 0.80601 1.00000
  Na5 Na 0.20695 0.90502 0.40376 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.19924 0.39916 0.39909 1.00000
  Mn3 Mn 0.80076 0.60084 0.60091 1.00000
  Ni1 Ni 0.40032 0.80051 0.80042 1.00000
  Ni2 Ni 0.59968 0.19949 0.19958 1.00000
  O1 O 0.28558 0.88144 0.07921 1.00000
  O2 O 0.10336 0.46590 0.66626 1.00000
  O3 O 0.92330 0.07857 0.27586 1.00000
  O4 O 0.72605 0.68395 0.88154 1.00000
  O5 O 0.51518 0.29315 0.49462 1.00000
  O6 O 0.71442 0.11856 0.92079 1.00000
  O7 O 0.48482 0.70685 0.50538 1.00000
  O8 O 0.27396 0.31605 0.11846 1.00000
  O9 O 0.07670 0.92143 0.72414 1.00000
  O10 O 0.89664 0.53410 0.33374 1.00000

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