Rb2NiAs2O7

Alexandria ALEX

Alex-ID: agm034009032 · 空间群: P-42_1m (#113)

Alexandria Database API

基础信息

化学式

Rb2NiAs2O7

Alex-ID

agm034009032

元素数

位点数

空间群

P-42_1m (#113)

晶系

tetragonal

体积

436.88

Å³

晶胞参数 a

8.4191

晶胞参数 b

8.4191

晶胞参数 c

6.1634

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

Rb2NiAs2O7

4.00 · 16.7%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0917

eV/atom

形成能

-1.6930

eV/atom

校正后总能量

-144.0837

原始总能量

-129.9236

电子结构

间接带隙

0.0427

直接带隙

0.0427

费米能级态密度

6.7603

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C2D7_2_spg18

分解产物

Rb2Ni4As4O15 Rb5As3O10 RbAsO3

计算时间

2024-09-23 03:52:46.919587

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: agm034009032).

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 agm034009032
data_agm034009032
_cell_length_a     8.41913
_cell_length_b     8.41913
_cell_length_c     6.16345
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.87578
_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 0.83506 0.33506 0.00987 1.00000
  Rb2 Rb 0.66494 0.83506 0.99013 1.00000
  Rb3 Rb 0.16494 0.66494 0.00987 1.00000
  Rb4 Rb 0.33506 0.16494 0.99013 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  As1 As 0.85934 0.64066 0.53015 1.00000
  As2 As 0.64066 0.14066 0.46985 1.00000
  As3 As 0.14066 0.35934 0.53015 1.00000
  As4 As 0.35934 0.85934 0.46985 1.00000
  O1 O 0.00000 0.50000 0.64563 1.00000
  O2 O 0.50000 0.00000 0.35437 1.00000
  O3 O 0.86147 0.63853 0.25825 1.00000
  O4 O 0.63853 0.13853 0.74175 1.00000
  O5 O 0.13853 0.36147 0.25825 1.00000
  O6 O 0.36147 0.86147 0.74175 1.00000
  O7 O 0.81365 0.08114 0.34299 1.00000
  O8 O 0.68635 0.58114 0.65701 1.00000
  O9 O 0.18635 0.91886 0.34299 1.00000
  O10 O 0.31365 0.41886 0.65701 1.00000
  O11 O 0.08114 0.18635 0.65701 1.00000
  O12 O 0.41886 0.68635 0.34299 1.00000
  O13 O 0.91886 0.81365 0.65701 1.00000
  O14 O 0.58114 0.31365 0.34299 1.00000

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