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RbTaWO6

Alexandria ALEX

Alex-ID: agm005069072 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
RbTaWO6
Alex-ID
agm005069072
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
289.29
ų
晶胞参数 a
7.4313
Å
晶胞参数 b
7.4082
Å
晶胞参数 c
7.4256
Å
α 角
119.92
°
β 角
120.03
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbTaWO6
Rb
2.00 · 11.1%
Ta
2.00 · 11.1%
W
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.7445
eV/atom
校正后总能量
-160.4464
eV
原始总能量
-143.3169
eV

电子结构

间接带隙
3.1203
eV
直接带隙
3.2736
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_3_spg74

分解产物

RbTaWO6

计算时间

2022-12-19 11:39:14.430287

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: agm005069072).

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 agm005069072
data_agm005069072
_cell_length_a     7.43130
_cell_length_b     7.40825
_cell_length_c     7.42563
_cell_angle_alpha  119.92260
_cell_angle_beta   120.02527
_cell_angle_gamma  90.00000
_cell_volume       289.29417
_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 0.88474 0.63474 0.76949 1.00000
  Rb2 Rb 0.11526 0.36526 0.23051 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  O1 O 0.43981 0.68981 0.87961 1.00000
  O2 O 0.81363 0.06363 0.62727 1.00000
  O3 O 0.80681 0.06244 0.24578 1.00000
  O4 O 0.43897 0.68334 0.24578 1.00000
  O5 O 0.43897 0.06244 0.24578 1.00000
  O6 O 0.80681 0.68334 0.24578 1.00000
  O7 O 0.56019 0.31019 0.12039 1.00000
  O8 O 0.18637 0.93637 0.37273 1.00000
  O9 O 0.19319 0.93756 0.75422 1.00000
  O10 O 0.56103 0.31666 0.75422 1.00000
  O11 O 0.56103 0.93756 0.75422 1.00000
  O12 O 0.19319 0.31666 0.75422 1.00000
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