NbFeO4

Alexandria ALEX

Alex-ID: agm005848652 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NbFeO4

Alex-ID

agm005848652

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

127.87

Å³

晶胞参数 a

4.9337

晶胞参数 b

4.9587

晶胞参数 c

6.4138

α 角

115.27

β 角

115.16

γ 角

83.98

组成

元素组成（原子分数）

组成信息

化学式

NbFeO4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0922

eV/atom

形成能

-2.4902

eV/atom

校正后总能量

-106.6126

原始总能量

-95.5282

电子结构

间接带隙

1.7706

直接带隙

2.0214

费米能级态密度

0.0000

总磁矩

9.9998

μB

其他信息

原型 ID

ABC4_1485_spg70

分解产物

NbFeO4

计算时间

2023-07-30 21:58:13.327618

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: agm005848652).

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 agm005848652
data_agm005848652
_cell_length_a     4.93370
_cell_length_b     4.95869
_cell_length_c     6.41383
_cell_angle_alpha  115.27258
_cell_angle_beta   115.16216
_cell_angle_gamma  83.97610
_cell_volume       127.86603
_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
  Nb1 Nb 0.11910 0.86910 0.73820 1.00000
  Nb2 Nb 0.88090 0.13090 0.26180 1.00000
  Fe1 Fe 0.34505 0.59505 0.19009 1.00000
  Fe2 Fe 0.65495 0.40495 0.80991 1.00000
  O1 O 0.03905 0.27420 0.07958 1.00000
  O2 O 0.54053 0.80539 0.07958 1.00000
  O3 O 0.27247 0.48544 0.58868 1.00000
  O4 O 0.72753 0.51456 0.41132 1.00000
  O5 O 0.18379 0.89677 0.41132 1.00000
  O6 O 0.45947 0.19461 0.92042 1.00000
  O7 O 0.81621 0.10323 0.58868 1.00000
  O8 O 0.96095 0.72580 0.92042 1.00000

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