导航

HEAS Data Platform · 材料科学计算数据库

FeReO4

Alexandria ALEX

Alex-ID: agm005758315 · 空间群: C2/c (#15)

基础信息

化学式
FeReO4
Alex-ID
agm005758315
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
173.05
ų
晶胞参数 a
5.5771
Å
晶胞参数 b
5.0684
Å
晶胞参数 c
6.6260
Å
α 角
112.49
°
β 角
90.42
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
FeReO4
Fe
2.00 · 16.7%
Re
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0887
eV/atom
形成能
-1.9070
eV/atom
校正后总能量
-104.3706
eV
原始总能量
-93.2863
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0132
eV
费米能级态密度
2.7861
总磁矩
6.7423
μB

其他信息

原型 ID

ABC4_119_spg15

分解产物

Fe(ReO4)2 Re FeO

计算时间

2023-08-05 04:34:00.125009

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: agm005758315).

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 agm005758315
data_agm005758315
_cell_length_a     5.57715
_cell_length_b     5.06841
_cell_length_c     6.62598
_cell_angle_alpha  112.48529
_cell_angle_beta   90.41530
_cell_angle_gamma  89.99931
_cell_volume       173.05412
_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
  Fe1 Fe 0.74999 0.48868 0.00004 1.00000
  Fe2 Fe 0.25001 0.51132 0.99996 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00192 0.25338 0.80472 1.00000
  O2 O 0.49804 0.44855 0.19527 1.00000
  O3 O 0.99808 0.74662 0.19528 1.00000
  O4 O 0.50196 0.55145 0.80473 1.00000
  O5 O 0.75122 0.77589 0.55318 1.00000
  O6 O 0.74880 0.22269 0.44680 1.00000
  O7 O 0.24878 0.22411 0.44682 1.00000
  O8 O 0.25120 0.77731 0.55320 1.00000
获取直接链接