Na3MnRh3O8

Alexandria ALEX

Alex-ID: agm044902600 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na3MnRh3O8

Alex-ID

agm044902600

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

359.99

Å³

晶胞参数 a

5.6723

晶胞参数 b

8.2514

晶胞参数 c

8.2332

α 角

80.78

β 角

83.73

γ 角

71.49

组成

元素组成（原子分数）

组成信息

化学式

Na3MnRh3O8

6.00 · 20.0%

2.00 · 6.7%

6.00 · 20.0%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0108

eV/atom

形成能

-1.5684

eV/atom

校正后总能量

-196.7459

原始总能量

-182.1476

电子结构

间接带隙

0.0000

直接带隙

0.0048

费米能级态密度

18.9019

总磁矩

6.4269

μB

其他信息

原型 ID

AB3C3D8_107_spg2

分解产物

Na4(RhO2)5 Na(RhO2)2 NaMnO2

计算时间

2025-03-06 21:31:31

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: agm044902600).

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 agm044902600
data_agm044902600
_cell_length_a     5.67229
_cell_length_b     8.25137
_cell_length_c     8.23321
_cell_angle_alpha  80.78345
_cell_angle_beta   83.73191
_cell_angle_gamma  71.48909
_cell_volume       359.99340
_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 0.00165 0.86682 0.87208 1.00000
  Na2 Na 0.00003 0.75501 0.25444 1.00000
  Na3 Na 0.99939 0.36988 0.36767 1.00000
  Na4 Na 0.00061 0.63012 0.63233 1.00000
  Na5 Na 0.99997 0.24499 0.74556 1.00000
  Na6 Na 0.99835 0.13318 0.12792 1.00000
  Mn1 Mn 0.50471 0.55743 0.81617 1.00000
  Mn2 Mn 0.49529 0.44257 0.18383 1.00000
  Rh1 Rh 0.51108 0.80913 0.06374 1.00000
  Rh2 Rh 0.50013 0.68586 0.44137 1.00000
  Rh3 Rh 0.49987 0.31414 0.55863 1.00000
  Rh4 Rh 0.49955 0.93507 0.68909 1.00000
  Rh5 Rh 0.50045 0.06493 0.31091 1.00000
  Rh6 Rh 0.48892 0.19087 0.93626 1.00000
  O1 O 0.70122 0.73507 0.84767 1.00000
  O2 O 0.68615 0.85352 0.47457 1.00000
  O3 O 0.69935 0.61144 0.23149 1.00000
  O4 O 0.70448 0.47433 0.59702 1.00000
  O5 O 0.68617 0.35432 0.96432 1.00000
  O6 O 0.68563 0.24227 0.33285 1.00000
  O7 O 0.68027 0.10712 0.72203 1.00000
  O8 O 0.31437 0.75773 0.66715 1.00000
  O9 O 0.69741 0.98229 0.09509 1.00000
  O10 O 0.29552 0.52567 0.40298 1.00000
  O11 O 0.30065 0.38856 0.76851 1.00000
  O12 O 0.31383 0.64568 0.03568 1.00000
  O13 O 0.31385 0.14648 0.52543 1.00000
  O14 O 0.29878 0.26493 0.15233 1.00000
  O15 O 0.30259 0.01771 0.90491 1.00000
  O16 O 0.31973 0.89288 0.27797 1.00000

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