Li4MnF7

Alexandria ALEX

Alex-ID: agm005230157 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li4MnF7

Alex-ID

agm005230157

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

247.91

Å³

晶胞参数 a

5.6805

晶胞参数 b

6.9776

晶胞参数 c

7.5018

α 角

63.43

β 角

69.45

γ 角

76.39

组成

元素组成（原子分数）

组成信息

化学式

Li4MnF7

8.00 · 33.3%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0244

eV/atom

形成能

-3.0410

eV/atom

校正后总能量

-126.5217

原始总能量

-123.1600

电子结构

间接带隙

1.8105

直接带隙

1.8552

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

AB4C7_78_spg2

分解产物

Li2MnF5 LiF

计算时间

2023-05-09 15:50:22.215929

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: agm005230157).

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 agm005230157
data_agm005230157
_cell_length_a     5.68047
_cell_length_b     6.97763
_cell_length_c     7.50185
_cell_angle_alpha  63.42521
_cell_angle_beta   69.44719
_cell_angle_gamma  76.38831
_cell_volume       247.91354
_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 0.16207 0.55580 0.30219 1.00000
  Li2 Li 0.52323 0.28040 0.62165 1.00000
  Li3 Li 0.15087 0.54312 0.81129 1.00000
  Li4 Li 0.51028 0.28965 0.14704 1.00000
  Li5 Li 0.48972 0.71035 0.85296 1.00000
  Li6 Li 0.84913 0.45688 0.18871 1.00000
  Li7 Li 0.47677 0.71960 0.37835 1.00000
  Li8 Li 0.83793 0.44420 0.69781 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.17358 0.24680 0.80287 1.00000
  F2 F 0.89957 0.11883 0.24394 1.00000
  F3 F 0.34051 0.02299 0.34930 1.00000
  F4 F 0.22469 0.47770 0.06492 1.00000
  F5 F 0.48896 0.43703 0.34419 1.00000
  F6 F 0.29646 0.84464 0.06587 1.00000
  F7 F 0.07423 0.67850 0.51911 1.00000
  F8 F 0.92577 0.32150 0.48089 1.00000
  F9 F 0.70354 0.15536 0.93413 1.00000
  F10 F 0.51104 0.56297 0.65581 1.00000
  F11 F 0.77531 0.52230 0.93508 1.00000
  F12 F 0.65949 0.97701 0.65070 1.00000
  F13 F 0.10043 0.88117 0.75606 1.00000
  F14 F 0.82642 0.75320 0.19713 1.00000

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