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Re(WO4)2

Alexandria ALEX

Alex-ID: agm005266747 · 空间群: P-1 (#2)

基础信息

化学式
Re(WO4)2
Alex-ID
agm005266747
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
148.84
ų
晶胞参数 a
5.1585
Å
晶胞参数 b
6.3122
Å
晶胞参数 c
5.4514
Å
α 角
91.86
°
β 角
88.92
°
γ 角
122.97
°

组成

元素组成(原子分数)
组成信息
化学式
Re(WO4)2
Re
1.00 · 9.1%
W
2.00 · 18.2%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1927
eV/atom
形成能
-1.9308
eV/atom
校正后总能量
-99.2584
eV
原始总能量
-84.9381
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
2.3469
总磁矩
1.9785
μB

其他信息

原型 ID

AB2C8_3_spg164

分解产物

WO2 WO3 ReO3

计算时间

2024-10-09 13:08:54

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: agm005266747).

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 agm005266747
data_agm005266747
_cell_length_a     5.15845
_cell_length_b     6.31223
_cell_length_c     5.45143
_cell_angle_alpha  91.85905
_cell_angle_beta   88.91825
_cell_angle_gamma  122.97126
_cell_volume       148.83875
_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
  Re1 Re 0.00000 0.50000 0.50000 1.00000
  W1 W 0.81168 0.85973 0.76378 1.00000
  W2 W 0.18832 0.14027 0.23622 1.00000
  O1 O 0.73876 0.93377 0.07831 1.00000
  O2 O 0.82437 0.56878 0.79694 1.00000
  O3 O 0.58726 0.30844 0.35830 1.00000
  O4 O 0.04000 0.83090 0.42969 1.00000
  O5 O 0.17563 0.43122 0.20306 1.00000
  O6 O 0.26124 0.06623 0.92169 1.00000
  O7 O 0.41274 0.69156 0.64170 1.00000
  O8 O 0.96000 0.16910 0.57031 1.00000
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