LiFe2Se2(O4F3)2

Alexandria ALEX

Alex-ID: agm010797632 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiFe2Se2(O4F3)2

Alex-ID

agm010797632

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

663.33

Å³

晶胞参数 a

7.3499

晶胞参数 b

8.1786

晶胞参数 c

12.2948

α 角

116.16

β 角

90.18

γ 角

90.20

组成

元素组成（原子分数）

组成信息

化学式

LiFe2Se2(O4F3)2

2.00 · 5.3%

4.00 · 10.5%

16.00 · 42.1%

12.00 · 31.6%

能量与稳定性

凸包上方能量

0.2340

eV/atom

形成能

-1.6230

eV/atom

校正后总能量

-209.6924

原始总能量

-187.5237

电子结构

间接带隙

0.2719

直接带隙

0.2729

费米能级态密度

4.5673

总磁矩

17.8344

μB

其他信息

原型 ID

AB2C2D6E8_21_spg1

分解产物

Fe2(SeO4)3 LiFeF4 LiO8 SeO2 FeF3

计算时间

2024-07-19 18:59:56.766878

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: agm010797632).

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 agm010797632
data_agm010797632
_cell_length_a     7.34992
_cell_length_b     8.17857
_cell_length_c     12.29480
_cell_angle_alpha  116.16305
_cell_angle_beta   90.18447
_cell_angle_gamma  90.20138
_cell_volume       663.32801
_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 0.91926 0.86212 0.74577 1.00000
  Li2 Li 0.07775 0.86012 0.24552 1.00000
  Fe1 Fe 0.65054 0.97676 0.99445 1.00000
  Fe2 Fe 0.84735 0.97594 0.49298 1.00000
  Fe3 Fe 0.15233 0.97517 0.99365 1.00000
  Fe4 Fe 0.34921 0.97786 0.49422 1.00000
  Se1 Se 0.58889 0.32064 0.51184 1.00000
  Se2 Se 0.41502 0.32230 0.01738 1.00000
  Se3 Se 0.10024 0.64202 0.49263 1.00000
  Se4 Se 0.89701 0.63992 0.99140 1.00000
  O1 O 0.75714 0.23695 0.56419 1.00000
  O2 O 0.57298 0.16090 0.93956 1.00000
  O3 O 0.50185 0.51196 0.12881 1.00000
  O4 O 0.65371 0.40948 0.41856 1.00000
  O5 O 0.50678 0.51412 0.62062 1.00000
  O6 O 0.35243 0.41804 0.92762 1.00000
  O7 O 0.24476 0.23666 0.06675 1.00000
  O8 O 0.42701 0.15982 0.43708 1.00000
  O9 O 0.04787 0.71559 0.91810 1.00000
  O10 O 0.27419 0.79642 0.55137 1.00000
  O11 O 0.98049 0.61547 0.10742 1.00000
  O12 O 0.16042 0.44947 0.37386 1.00000
  O13 O 0.83489 0.44756 0.87212 1.00000
  O14 O 0.01711 0.61812 0.60868 1.00000
  O15 O 0.94917 0.71668 0.41871 1.00000
  O16 O 0.72413 0.79341 0.04995 1.00000
  F1 F 0.86485 0.96030 0.33739 1.00000
  F2 F 0.58683 0.12858 0.14645 1.00000
  F3 F 0.59858 0.87545 0.46133 1.00000
  F4 F 0.39983 0.87464 0.96132 1.00000
  F5 F 0.13299 0.96200 0.83872 1.00000
  F6 F 0.41561 0.13113 0.64574 1.00000
  F7 F 0.14400 0.96572 0.14255 1.00000
  F8 F 0.27844 0.82929 0.33802 1.00000
  F9 F 0.09938 0.07835 0.52282 1.00000
  F10 F 0.90140 0.07731 0.02407 1.00000
  F11 F 0.71874 0.83077 0.83785 1.00000
  F12 F 0.85682 0.96867 0.64256 1.00000

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