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Ac2MgReO6

Alexandria ALEX

Alex-ID: agm004923950 · 空间群: C2/m (#12)

基础信息

化学式
Ac2MgReO6
Alex-ID
agm004923950
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
134.23
ų
晶胞参数 a
5.7371
Å
晶胞参数 b
5.7507
Å
晶胞参数 c
5.7462
Å
α 角
60.62
°
β 角
59.59
°
γ 角
90.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2MgReO6
Ac
2.00 · 20.0%
Mg
1.00 · 10.0%
Re
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0455
eV/atom
形成能
-3.0816
eV/atom
校正后总能量
-82.8248
eV
原始总能量
-78.6110
eV

电子结构

间接带隙
0.7572
eV
直接带隙
0.7819
eV
费米能级态密度
-0.0822
总磁矩
3.0000
μB

其他信息

原型 ID

ABC2D6_608_spg87

分解产物

Ac5(ReO6)2 MgO Ac4Re6O19 Re

计算时间

2022-07-30 16:50:39.346157

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: agm004923950).

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 agm004923950
data_agm004923950
_cell_length_a     5.73706
_cell_length_b     5.75071
_cell_length_c     5.74618
_cell_angle_alpha  60.61824
_cell_angle_beta   59.59278
_cell_angle_gamma  90.20551
_cell_volume       134.22817
_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
  Ac1 Ac 0.74983 0.24305 0.50681 1.00000
  Ac2 Ac 0.25020 0.75697 0.49314 1.00000
  Mg1 Mg 1.00000 1.00000 0.00000 1.00000
  Re1 Re 0.49999 0.49999 0.00001 1.00000
  O1 O 0.21231 0.20865 0.49604 1.00000
  O2 O 0.74720 0.67323 0.07417 1.00000
  O3 O 0.29166 0.78765 0.00359 1.00000
  O4 O 0.70832 0.21234 0.99645 1.00000
  O5 O 0.25279 0.32676 0.92586 1.00000
  O6 O 0.78770 0.79136 0.50393 1.00000
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