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Li4MnO2F3

Alexandria ALEX

Alex-ID: agm005258050 · 空间群: P-1 (#2)

基础信息

化学式
Li4MnO2F3
Alex-ID
agm005258050
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
220.33
ų
晶胞参数 a
6.0215
Å
晶胞参数 b
6.5591
Å
晶胞参数 c
8.7473
Å
α 角
122.25
°
β 角
111.33
°
γ 角
105.56
°

组成

元素组成(原子分数)
组成信息
化学式
Li4MnO2F3
Li
8.00 · 40.0%
Mn
2.00 · 10.0%
O
4.00 · 20.0%
F
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.2038
eV/atom
形成能
-2.5593
eV/atom
校正后总能量
-113.1910
eV
原始总能量
-107.0201
eV

电子结构

间接带隙
1.4138
eV
直接带隙
1.4625
eV
费米能级态密度
-0.0001
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C3D4_58_spg2

分解产物

LiMnO2 LiF

计算时间

2023-05-08 04:54:18.985351

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: agm005258050).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005258050
data_agm005258050
_cell_length_a     6.02155
_cell_length_b     6.55907
_cell_length_c     8.74732
_cell_angle_alpha  122.25427
_cell_angle_beta   111.33158
_cell_angle_gamma  105.56129
_cell_volume       220.33410
_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 0.67046 0.97463 0.22325 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.26860 0.14646 0.13264 1.00000
  Li5 Li 0.17342 0.18192 0.50047 1.00000
  Li6 Li 0.82658 0.81808 0.49953 1.00000
  Li7 Li 0.73140 0.85354 0.86736 1.00000
  Li8 Li 0.32954 0.02537 0.77675 1.00000
  Mn1 Mn 0.95037 0.53641 0.68087 1.00000
  Mn2 Mn 0.04963 0.46359 0.31913 1.00000
  O1 O 0.98845 0.10216 0.20684 1.00000
  O2 O 0.85974 0.15713 0.54198 1.00000
  O3 O 0.14026 0.84287 0.45802 1.00000
  O4 O 0.01155 0.89784 0.79316 1.00000
  F1 F 0.63566 0.43093 0.72164 1.00000
  F2 F 0.70017 0.35698 0.33618 1.00000
  F3 F 0.73737 0.24302 0.97451 1.00000
  F4 F 0.26263 0.75698 0.02549 1.00000
  F5 F 0.29983 0.64302 0.66382 1.00000
  F6 F 0.36434 0.56907 0.27836 1.00000
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