导航

HEAS Data Platform · 材料科学计算数据库

FeAgO4

Alexandria ALEX

Alex-ID: agm002173199 · 空间群: P-1 (#2)

基础信息

化学式
FeAgO4
Alex-ID
agm002173199
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
154.27
ų
晶胞参数 a
5.8498
Å
晶胞参数 b
5.7772
Å
晶胞参数 c
6.6904
Å
α 角
130.02
°
β 角
86.49
°
γ 角
112.58
°

组成

元素组成(原子分数)
组成信息
化学式
FeAgO4
O
8.00 · 66.7%
Fe
2.00 · 16.7%
Ag
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.3700
eV/atom
形成能
-0.6703
eV/atom
校正后总能量
-70.3375
eV
原始总能量
-59.2532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0981
eV
费米能级态密度
4.4956
总磁矩
5.9419
μB

其他信息

原型 ID

ABC4_559_spg2

分解产物

AgO5 Fe2O3 FeAgO2

计算时间

2023-03-26 13:33:45.150948

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: agm002173199).

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 agm002173199
data_agm002173199
_cell_length_a     5.84980
_cell_length_b     5.77717
_cell_length_c     6.69040
_cell_angle_alpha  130.02089
_cell_angle_beta   86.49323
_cell_angle_gamma  112.57516
_cell_volume       154.27350
_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
  O1 O 0.38914 0.87167 0.26946 1.00000
  O2 O 0.32634 0.36836 0.26515 1.00000
  O3 O 0.57953 0.09606 0.73885 1.00000
  O4 O 0.13785 0.10026 0.74748 1.00000
  O5 O 0.67047 0.65394 0.76115 1.00000
  O6 O 0.11215 0.64974 0.75252 1.00000
  O7 O 0.86086 0.87833 0.23054 1.00000
  O8 O 0.92366 0.38164 0.23485 1.00000
  Fe1 Fe 0.00632 0.00153 0.99729 1.00000
  Fe2 Fe 0.24368 0.74847 0.50271 1.00000
  Ag1 Ag 0.49476 0.49499 0.99967 1.00000
  Ag2 Ag 0.75524 0.25501 0.50033 1.00000
获取直接链接