Fe2NO8

Alexandria ALEX

Alex-ID: agm005261841 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

Fe2NO8

Alex-ID

agm005261841

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

301.14

Å³

晶胞参数 a

10.4810

晶胞参数 b

2.9515

晶胞参数 c

9.7349

α 角

90.01

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Fe2NO8

4.00 · 18.2%

2.00 · 9.1%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.3225

eV/atom

形成能

-0.8147

eV/atom

校正后总能量

-147.0113

原始总能量

-124.8427

电子结构

间接带隙

0.0000

直接带隙

0.0600

费米能级态密度

6.7068

总磁矩

14.0029

μB

其他信息

原型 ID

AB2C8_211_spg7

分解产物

NO6 NO4 Fe2O3

计算时间

2023-05-09 06:11:09.437712

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: agm005261841).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005261841
data_agm005261841
_cell_length_a     10.48098
_cell_length_b     2.95149
_cell_length_c     9.73485
_cell_angle_alpha  90.00954
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.14303
_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 0.09574 0.93452 0.50669 1.00000
  Fe2 Fe 0.90426 0.93452 0.00669 1.00000
  Fe3 Fe 0.12536 0.43494 0.23591 1.00000
  Fe4 Fe 0.87464 0.43494 0.73591 1.00000
  N1 N 0.41619 0.90210 0.82505 1.00000
  N2 N 0.58381 0.90210 0.32505 1.00000
  O1 O 0.96783 0.93503 0.65322 1.00000
  O2 O 0.03217 0.93503 0.15322 1.00000
  O3 O 0.20258 0.93444 0.33785 1.00000
  O4 O 0.79742 0.93444 0.83785 1.00000
  O5 O 0.01421 0.43437 0.40558 1.00000
  O6 O 0.98579 0.43437 0.90558 1.00000
  O7 O 0.17819 0.43414 0.58441 1.00000
  O8 O 0.82181 0.43414 0.08441 1.00000
  O9 O 0.45517 0.74312 0.71360 1.00000
  O10 O 0.54483 0.74312 0.21360 1.00000
  O11 O 0.29982 0.97801 0.84203 1.00000
  O12 O 0.70018 0.97801 0.34203 1.00000
  O13 O 0.49356 0.98573 0.91948 1.00000
  O14 O 0.50644 0.98573 0.41948 1.00000
  O15 O 0.24865 0.43661 0.11917 1.00000
  O16 O 0.75135 0.43661 0.61917 1.00000

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