Li4Co2F9

Alexandria ALEX

Alex-ID: agm005641104 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Li4Co2F9

Alex-ID

agm005641104

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

312.85

Å³

晶胞参数 a

5.0938

晶胞参数 b

5.1042

晶胞参数 c

13.9330

α 角

90.06

β 角

90.31

γ 角

59.73

组成

元素组成（原子分数）

组成信息

化学式

Li4Co2F9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0260

eV/atom

形成能

-2.7569

eV/atom

校正后总能量

-152.0822

原始总能量

-144.5862

电子结构

间接带隙

0.0523

直接带隙

0.1163

费米能级态密度

11.2439

总磁矩

14.0000

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

LiCoF4 CoF2 LiF

计算时间

2023-06-17 00:57:22.959844

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: agm005641104).

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 agm005641104
data_agm005641104
_cell_length_a     5.09377
_cell_length_b     5.10423
_cell_length_c     13.93299
_cell_angle_alpha  90.05799
_cell_angle_beta   90.31329
_cell_angle_gamma  59.72640
_cell_volume       312.84757
_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 0.33210 0.33335 0.98355 1.00000
  Li2 Li 0.33269 0.32945 0.48311 1.00000
  Li3 Li 0.66790 0.66665 0.01645 1.00000
  Li4 Li 0.33554 0.33293 0.18107 1.00000
  Li5 Li 0.66731 0.67055 0.51689 1.00000
  Li6 Li 0.66881 0.67153 0.31675 1.00000
  Li7 Li 0.33119 0.32847 0.68325 1.00000
  Li8 Li 0.66446 0.66707 0.81893 1.00000
  Co1 Co 0.00056 0.00101 0.35193 1.00000
  Co2 Co 0.00385 0.00009 0.14510 1.00000
  Co3 Co 0.99944 0.99899 0.64807 1.00000
  Co4 Co 0.99615 0.99991 0.85490 1.00000
  F1 F 0.99877 0.29386 0.74791 1.00000
  F2 F 0.29167 0.70460 0.74870 1.00000
  F3 F 0.70023 0.99613 0.74882 1.00000
  F4 F 0.00123 0.70614 0.25209 1.00000
  F5 F 0.70833 0.29540 0.25130 1.00000
  F6 F 0.29977 0.00387 0.25118 1.00000
  F7 F 0.67664 0.97463 0.41704 1.00000
  F8 F 0.97001 0.34981 0.41530 1.00000
  F9 F 0.34311 0.67469 0.41423 1.00000
  F10 F 0.65283 0.02166 0.08404 1.00000
  F11 F 0.32868 0.64820 0.08445 1.00000
  F12 F 0.02533 0.33223 0.08593 1.00000
  F13 F 0.32336 0.02537 0.58296 1.00000
  F14 F 0.02999 0.65019 0.58470 1.00000
  F15 F 0.65689 0.32531 0.58577 1.00000
  F16 F 0.34717 0.97834 0.91596 1.00000
  F17 F 0.67132 0.35180 0.91555 1.00000
  F18 F 0.97467 0.66777 0.91407 1.00000

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