Li4CrFe3O8

Alexandria ALEX

Alex-ID: agm005243577 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li4CrFe3O8

Alex-ID

agm005243577

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

297.76

Å³

晶胞参数 a

6.6304

晶胞参数 b

5.9403

晶胞参数 c

10.7038

α 角

106.71

β 角

86.37

γ 角

131.47

组成

元素组成（原子分数）

组成信息

化学式

Li4CrFe3O8

8.00 · 25.0%

2.00 · 6.3%

6.00 · 18.8%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.0547

eV/atom

形成能

-2.0911

eV/atom

校正后总能量

-231.5804

原始总能量

-199.9197

电子结构

间接带隙

1.1305

直接带隙

1.1586

费米能级态密度

-0.0042

总磁矩

19.9571

μB

其他信息

原型 ID

AB3C4D8_9_spg2

分解产物

Li5Cr(Fe2O5)2 Li2CrFeO4

计算时间

2022-12-13 05:43:36.016774

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: agm005243577).

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 agm005243577
data_agm005243577
_cell_length_a     6.63043
_cell_length_b     5.94028
_cell_length_c     10.70379
_cell_angle_alpha  106.70615
_cell_angle_beta   86.37122
_cell_angle_gamma  131.47378
_cell_volume       297.76222
_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 0.00368 0.44387 0.13046 1.00000
  Li2 Li 0.99480 0.06396 0.87506 1.00000
  Li3 Li 0.99789 0.80870 0.37339 1.00000
  Li4 Li 0.00211 0.19130 0.62661 1.00000
  Li5 Li 0.00520 0.93604 0.12494 1.00000
  Li6 Li 0.99632 0.55613 0.86954 1.00000
  Li7 Li 0.99330 0.31069 0.37196 1.00000
  Li8 Li 0.00670 0.68931 0.62804 1.00000
  Cr1 Cr 0.50068 0.62531 0.25007 1.00000
  Cr2 Cr 0.49932 0.37469 0.74993 1.00000
  Fe1 Fe 0.49568 0.74469 0.99879 1.00000
  Fe2 Fe 0.49939 0.12460 0.24998 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.50432 0.25531 0.00121 1.00000
  Fe5 Fe 0.50061 0.87540 0.75002 1.00000
  Fe6 Fe 0.50000 0.00000 0.50000 1.00000
  O1 O 0.27592 0.61770 0.56822 1.00000
  O2 O 0.73011 0.88747 0.43501 1.00000
  O3 O 0.27013 0.36127 0.06515 1.00000
  O4 O 0.72987 0.63873 0.93485 1.00000
  O5 O 0.73469 0.27721 0.68393 1.00000
  O6 O 0.27866 0.98566 0.81204 1.00000
  O7 O 0.26531 0.72279 0.31607 1.00000
  O8 O 0.72134 0.01434 0.18796 1.00000
  O9 O 0.26989 0.11253 0.56499 1.00000
  O10 O 0.72408 0.38230 0.43178 1.00000
  O11 O 0.27617 0.86872 0.06830 1.00000
  O12 O 0.72383 0.13128 0.93170 1.00000
  O13 O 0.26378 0.47319 0.81557 1.00000
  O14 O 0.27767 0.23607 0.31169 1.00000
  O15 O 0.72233 0.76393 0.68831 1.00000
  O16 O 0.73622 0.52681 0.18443 1.00000

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