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Re3O10

Alexandria ALEX

Alex-ID: agm005226038 · 空间群: C2 (#5)

基础信息

化学式
Re3O10
Alex-ID
agm005226038
元素数
2
位点数
13
空间群
C2 (#5)
晶系
monoclinic
体积
213.58
ų
晶胞参数 a
5.2955
Å
晶胞参数 b
5.2955
Å
晶胞参数 c
8.1023
Å
α 角
76.06
°
β 角
76.06
°
γ 角
90.12
°

组成

元素组成(原子分数)
组成信息
化学式
Re3O10
Re
3.00 · 23.1%
O
10.00 · 76.9%

能量与稳定性

凸包上方能量
0.5641
eV/atom
形成能
-1.4795
eV/atom
校正后总能量
-106.1594
eV
原始总能量
-99.1365
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.1344
总磁矩
0.0000
μB

其他信息

原型 ID

A3B10_15_spg5

分解产物

Re2O7 ReO3

计算时间

2023-05-06 14:35:16.342059

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: agm005226038).

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 agm005226038
data_agm005226038
_cell_length_a     5.29546
_cell_length_b     5.29546
_cell_length_c     8.10232
_cell_angle_alpha  76.05948
_cell_angle_beta   76.05948
_cell_angle_gamma  90.12437
_cell_volume       213.57976
_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 0.50108 0.02604 0.96381 1.00000
  Re2 Re 0.97396 0.49892 0.03619 1.00000
  Re3 Re 0.84284 0.15716 0.50000 1.00000
  O1 O 0.73444 0.76116 0.00629 1.00000
  O2 O 0.23884 0.26556 0.99371 1.00000
  O3 O 0.73628 0.26372 0.00000 1.00000
  O4 O 0.23609 0.76391 0.00000 1.00000
  O5 O 0.60744 0.09670 0.71752 1.00000
  O6 O 0.90330 0.39256 0.28248 1.00000
  O7 O 0.17473 0.12440 0.55378 1.00000
  O8 O 0.07949 0.37209 0.58120 1.00000
  O9 O 0.62791 0.92051 0.41880 1.00000
  O10 O 0.87560 0.82527 0.44622 1.00000
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