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Li3MnO2F

Alexandria ALEX

Alex-ID: agm005241013 · 空间群: P-1 (#2)

基础信息

化学式
Li3MnO2F
Alex-ID
agm005241013
元素数
4
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
151.92
ų
晶胞参数 a
5.3807
Å
晶胞参数 b
5.4487
Å
晶胞参数 c
5.8235
Å
α 角
64.03
°
β 角
85.31
°
γ 角
81.92
°

组成

元素组成(原子分数)
组成信息
化学式
Li3MnO2F
Li
6.00 · 42.9%
Mn
2.00 · 14.3%
O
4.00 · 28.6%
F
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0937
eV/atom
形成能
-2.2608
eV/atom
校正后总能量
-84.1469
eV
原始总能量
-77.9760
eV

电子结构

间接带隙
1.8106
eV
直接带隙
2.0845
eV
费米能级态密度
0.0000
总磁矩
10.0000
μB

其他信息

原型 ID

ABC2D3_99_spg2

分解产物

Li4MnO3 MnO LiF

计算时间

2023-05-06 16:06:15.998049

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: agm005241013).

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 agm005241013
data_agm005241013
_cell_length_a     5.38074
_cell_length_b     5.44874
_cell_length_c     5.82345
_cell_angle_alpha  64.02652
_cell_angle_beta   85.31044
_cell_angle_gamma  81.91707
_cell_volume       151.92495
_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 0.88664 0.22419 0.38162 1.00000
  Li2 Li 0.83663 0.82437 0.98591 1.00000
  Li3 Li 0.59051 0.95672 0.31178 1.00000
  Li4 Li 0.40949 0.04328 0.68822 1.00000
  Li5 Li 0.16337 0.17563 0.01409 1.00000
  Li6 Li 0.11336 0.77581 0.61838 1.00000
  Mn1 Mn 0.65730 0.50775 0.69817 1.00000
  Mn2 Mn 0.34270 0.49225 0.30183 1.00000
  O1 O 0.74785 0.88222 0.64870 1.00000
  O2 O 0.70259 0.58337 0.30898 1.00000
  O3 O 0.29741 0.41663 0.69102 1.00000
  O4 O 0.25215 0.11778 0.35130 1.00000
  F1 F 0.80142 0.17449 0.04096 1.00000
  F2 F 0.19858 0.82551 0.95904 1.00000
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