LiMnF4

Alexandria ALEX

Alex-ID: agm005222013 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LiMnF4

Alex-ID

agm005222013

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

168.89

Å³

晶胞参数 a

5.5017

晶胞参数 b

5.3162

晶胞参数 c

6.3802

α 角

114.60

β 角

94.97

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

LiMnF4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0084

eV/atom

形成能

-2.9385

eV/atom

校正后总能量

-68.7932

原始总能量

-65.4315

电子结构

间接带隙

1.7631

直接带隙

1.9066

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC4_212_spg15

分解产物

LiMnF4

计算时间

2022-12-12 10:28:57.859334

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: agm005222013).

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 agm005222013
data_agm005222013
_cell_length_a     5.50166
_cell_length_b     5.31621
_cell_length_c     6.38020
_cell_angle_alpha  114.60226
_cell_angle_beta   94.97311
_cell_angle_gamma  90.01280
_cell_volume       168.89307
_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 0.74992 0.02668 0.00005 1.00000
  Li2 Li 0.25008 0.97332 0.99995 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  F1 F 0.49536 0.76740 0.81177 1.00000
  F2 F 0.28764 0.22269 0.58515 1.00000
  F3 F 0.99524 0.04384 0.81158 1.00000
  F4 F 0.78757 0.36226 0.58489 1.00000
  F5 F 0.21243 0.63774 0.41511 1.00000
  F6 F 0.00476 0.95616 0.18842 1.00000
  F7 F 0.71236 0.77731 0.41485 1.00000
  F8 F 0.50464 0.23260 0.18823 1.00000

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