Li2NbFe(AsO4)3

Alexandria ALEX

Alex-ID: agm011192014 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2NbFe(AsO4)3

Alex-ID

agm011192014

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

597.35

Å³

晶胞参数 a

9.1900

晶胞参数 b

10.9069

晶胞参数 c

8.4137

α 角

121.78

β 角

96.02

γ 角

113.97

组成

元素组成（原子分数）

组成信息

化学式

Li2NbFe(AsO4)3

4.00 · 10.5%

2.00 · 5.3%

6.00 · 15.8%

24.00 · 63.2%

能量与稳定性

凸包上方能量

0.2759

eV/atom

形成能

-1.8501

eV/atom

校正后总能量

-261.9177

原始总能量

-239.5967

电子结构

间接带隙

0.1882

直接带隙

0.1980

费米能级态密度

2.5789

总磁矩

13.9152

μB

其他信息

原型 ID

ABC2D3E12_55_spg2

分解产物

Nb9AsO25 LiFeAs2O7 LiAsO3 Li3AsO4 As2O3

计算时间

2024-11-16 09:15:46.560023

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: agm011192014).

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 agm011192014
data_agm011192014
_cell_length_a     9.19000
_cell_length_b     10.90691
_cell_length_c     8.41371
_cell_angle_alpha  121.77717
_cell_angle_beta   96.02074
_cell_angle_gamma  113.97314
_cell_volume       597.34756
_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
  Li1 Li 0.96826 0.12345 0.04047 1.00000
  Li2 Li 0.70665 0.93089 0.07420 1.00000
  Li3 Li 0.29335 0.06911 0.92580 1.00000
  Li4 Li 0.03174 0.87655 0.95953 1.00000
  Nb1 Nb 0.62308 0.50951 0.16274 1.00000
  Nb2 Nb 0.37692 0.49049 0.83726 1.00000
  Fe1 Fe 0.21697 0.50684 0.21863 1.00000
  Fe2 Fe 0.78303 0.49316 0.78137 1.00000
  As1 As 0.06707 0.76026 0.26354 1.00000
  As2 As 0.36344 0.30306 0.35776 1.00000
  As3 As 0.14977 0.65186 0.69954 1.00000
  As4 As 0.85023 0.34814 0.30046 1.00000
  As5 As 0.63656 0.69694 0.64224 1.00000
  As6 As 0.93293 0.23974 0.73646 1.00000
  O1 O 0.18196 0.12744 0.12567 1.00000
  O2 O 0.86418 0.58242 0.21060 1.00000
  O3 O 0.20144 0.67745 0.22699 1.00000
  O4 O 0.37760 0.49024 0.40037 1.00000
  O5 O 0.59373 0.47712 0.90057 1.00000
  O6 O 0.45983 0.00204 0.69096 1.00000
  O7 O 0.90764 0.48526 0.59389 1.00000
  O8 O 0.51040 0.30061 0.10283 1.00000
  O9 O 0.29645 0.29351 0.54422 1.00000
  O10 O 0.01908 0.28714 0.98206 1.00000
  O11 O 0.85618 0.17314 0.23788 1.00000
  O12 O 0.41961 0.01547 0.27088 1.00000
  O13 O 0.58039 0.98453 0.72912 1.00000
  O14 O 0.14382 0.82686 0.76212 1.00000
  O15 O 0.98092 0.71286 0.01794 1.00000
  O16 O 0.70355 0.70649 0.45578 1.00000
  O17 O 0.48960 0.69939 0.89717 1.00000
  O18 O 0.09236 0.51474 0.40611 1.00000
  O19 O 0.54017 0.99796 0.30904 1.00000
  O20 O 0.40627 0.52288 0.09943 1.00000
  O21 O 0.62240 0.50976 0.59963 1.00000
  O22 O 0.79856 0.32255 0.77301 1.00000
  O23 O 0.13582 0.41758 0.78940 1.00000
  O24 O 0.81804 0.87256 0.87433 1.00000

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