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NaReWO6

Alexandria ALEX

Alex-ID: agm005102012 · 空间群: P4_2nm (#102)

基础信息

化学式
NaReWO6
Alex-ID
agm005102012
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
220.91
ų
晶胞参数 a
4.8800
Å
晶胞参数 b
4.8800
Å
晶胞参数 c
9.2764
Å
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
NaReWO6
Na
2.00 · 11.1%
Re
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
0.1586
eV/atom
形成能
-2.0449
eV/atom
校正后总能量
-149.7465
eV
原始总能量
-132.6170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0681
eV
费米能级态密度
6.9135
总磁矩
-0.0045
μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

NaReO4 WO2

计算时间

2022-12-17 21:10:23.746019

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: agm005102012).

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 agm005102012
data_agm005102012
_cell_length_a     4.88001
_cell_length_b     4.88001
_cell_length_c     9.27637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.91202
_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 0.50000 0.50000 0.50139 1.00000
  Na2 Na 0.00000 0.00000 0.00139 1.00000
  Re1 Re 0.50000 0.50000 0.82770 1.00000
  Re2 Re 0.00000 0.00000 0.32770 1.00000
  W1 W 0.50000 0.50000 0.17165 1.00000
  W2 W 0.00000 0.00000 0.67165 1.00000
  O1 O 0.17103 0.82897 0.49813 1.00000
  O2 O 0.82897 0.17103 0.49813 1.00000
  O3 O 0.32897 0.32897 0.99813 1.00000
  O4 O 0.67103 0.67103 0.99813 1.00000
  O5 O 0.21770 0.78230 0.19758 1.00000
  O6 O 0.78230 0.21770 0.19758 1.00000
  O7 O 0.28230 0.28230 0.69758 1.00000
  O8 O 0.71770 0.71770 0.69758 1.00000
  O9 O 0.77979 0.22021 0.80391 1.00000
  O10 O 0.22021 0.77979 0.80391 1.00000
  O11 O 0.72021 0.72021 0.30391 1.00000
  O12 O 0.27979 0.27979 0.30391 1.00000
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