Li8Fe(O2F)2

Alexandria ALEX

Alex-ID: agm005283482 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li8Fe(O2F)2

Alex-ID

agm005283482

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

615.85

Å³

晶胞参数 a

5.8246

晶胞参数 b

8.9895

晶胞参数 c

12.1409

α 角

104.33

β 角

90.87

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Li8Fe(O2F)2

32.00 · 53.3%

4.00 · 6.7%

16.00 · 26.7%

8.00 · 13.3%

能量与稳定性

凸包上方能量

0.0652

eV/atom

形成能

-2.2594

eV/atom

校正后总能量

-321.3554

原始总能量

-299.1867

电子结构

间接带隙

2.6284

直接带隙

2.6284

费米能级态密度

0.0000

总磁矩

16.0000

μB

其他信息

原型 ID

AB2C4D8_207_spg2

分解产物

Li5FeO4 LiF Li2O Fe

计算时间

2024-10-16 18:46:21

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: agm005283482).

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 agm005283482
data_agm005283482
_cell_length_a     5.82456
_cell_length_b     8.98949
_cell_length_c     12.14094
_cell_angle_alpha  104.32916
_cell_angle_beta   90.86903
_cell_angle_gamma  89.99378
_cell_volume       615.84572
_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 0.29507 0.18973 0.17262 1.00000
  Li2 Li 0.79505 0.68971 0.17260 1.00000
  Li3 Li 0.04453 0.44016 0.67281 1.00000
  Li4 Li 0.54455 0.94015 0.67279 1.00000
  Li5 Li 0.95544 0.55985 0.32721 1.00000
  Li6 Li 0.45546 0.05984 0.32720 1.00000
  Li7 Li 0.70494 0.81030 0.82739 1.00000
  Li8 Li 0.20493 0.31028 0.82739 1.00000
  Li9 Li 0.96291 0.23210 0.30649 1.00000
  Li10 Li 0.46293 0.73208 0.30648 1.00000
  Li11 Li 0.71224 0.48228 0.80645 1.00000
  Li12 Li 0.21224 0.98230 0.80645 1.00000
  Li13 Li 0.28776 0.51771 0.19356 1.00000
  Li14 Li 0.78774 0.01771 0.19355 1.00000
  Li15 Li 0.03707 0.76792 0.69352 1.00000
  Li16 Li 0.53709 0.26789 0.69352 1.00000
  Li17 Li 0.52135 0.42721 0.35840 1.00000
  Li18 Li 0.02139 0.92722 0.35836 1.00000
  Li19 Li 0.27093 0.67759 0.85861 1.00000
  Li20 Li 0.77092 0.17758 0.85862 1.00000
  Li21 Li 0.72909 0.32243 0.14138 1.00000
  Li22 Li 0.22909 0.82242 0.14139 1.00000
  Li23 Li 0.47860 0.57277 0.64162 1.00000
  Li24 Li 0.97865 0.07277 0.64160 1.00000
  Li25 Li 0.08834 0.31005 0.05214 1.00000
  Li26 Li 0.58833 0.81004 0.05212 1.00000
  Li27 Li 0.83792 0.56001 0.55203 1.00000
  Li28 Li 0.33798 0.05996 0.55201 1.00000
  Li29 Li 0.16202 0.44003 0.44800 1.00000
  Li30 Li 0.66207 0.93999 0.44798 1.00000
  Li31 Li 0.91168 0.68995 0.94787 1.00000
  Li32 Li 0.41167 0.18996 0.94787 1.00000
  Fe1 Fe 0.49999 0.49999 0.99999 1.00000
  Fe2 Fe 0.25000 0.74999 0.50000 1.00000
  Fe3 Fe 0.00001 1.00000 1.00000 1.00000
  Fe4 Fe 0.75000 0.25000 0.50000 1.00000
  O1 O 0.95949 0.17137 0.13934 1.00000
  O2 O 0.45949 0.67136 0.13933 1.00000
  O3 O 0.70898 0.42152 0.63928 1.00000
  O4 O 0.20900 0.92153 0.63928 1.00000
  O5 O 0.29100 0.57847 0.36072 1.00000
  O6 O 0.79102 0.07847 0.36071 1.00000
  O7 O 0.04051 0.82865 0.86068 1.00000
  O8 O 0.54051 0.32864 0.86067 1.00000
  O9 O 0.42048 0.33685 0.09564 1.00000
  O10 O 0.92048 0.83684 0.09564 1.00000
  O11 O 0.17004 0.58707 0.59570 1.00000
  O12 O 0.67008 0.08704 0.59568 1.00000
  O13 O 0.82992 0.41296 0.40431 1.00000
  O14 O 0.32995 0.91293 0.40430 1.00000
  O15 O 0.57953 0.66315 0.90436 1.00000
  O16 O 0.07952 0.16316 0.90438 1.00000
  F1 F 0.30280 0.25351 0.34147 1.00000
  F2 F 0.80277 0.75350 0.34145 1.00000
  F3 F 0.05223 0.50380 0.84162 1.00000
  F4 F 0.55223 0.00381 0.84161 1.00000
  F5 F 0.94778 0.49620 0.15838 1.00000
  F6 F 0.44778 0.99621 0.15838 1.00000
  F7 F 0.69720 0.74650 0.65854 1.00000
  F8 F 0.19720 0.24649 0.65854 1.00000

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