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LiTi2Mn3O10

Alexandria ALEX

Alex-ID: agm005249072 · 空间群: P1 (#1)

基础信息

化学式
LiTi2Mn3O10
Alex-ID
agm005249072
元素数
4
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
187.08
ų
晶胞参数 a
5.0280
Å
晶胞参数 b
5.1153
Å
晶胞参数 c
7.9637
Å
α 角
73.28
°
β 角
72.73
°
γ 角
82.45
°

组成

元素组成(原子分数)
组成信息
化学式
LiTi2Mn3O10
Li
1.00 · 6.3%
Ti
2.00 · 12.5%
Mn
3.00 · 18.8%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0595
eV/atom
形成能
-2.4911
eV/atom
校正后总能量
-134.6525
eV
原始总能量
-122.5870
eV

电子结构

间接带隙
1.4870
eV
直接带隙
1.6656
eV
费米能级态密度
0.0000
总磁矩
9.9975
μB

其他信息

原型 ID

AB2C3D10_51_spg1

分解产物

Li4Mn5O12 MnO2 Mn2O3 TiO2

计算时间

2023-05-07 05:26:19.182215

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: agm005249072).

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 agm005249072
data_agm005249072
_cell_length_a     5.02800
_cell_length_b     5.11527
_cell_length_c     7.96371
_cell_angle_alpha  73.27794
_cell_angle_beta   72.73103
_cell_angle_gamma  82.44920
_cell_volume       187.08196
_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 0.53131 0.60202 0.55550 1.00000
  Ti1 Ti 0.12404 0.98067 0.31384 1.00000
  Ti2 Ti 0.90612 0.01533 0.66586 1.00000
  Mn1 Mn 0.01796 0.49093 0.98644 1.00000
  Mn2 Mn 0.71222 0.99507 0.09024 1.00000
  Mn3 Mn 0.32364 0.98415 0.89068 1.00000
  O1 O 0.05263 0.76734 0.11245 1.00000
  O2 O 0.37377 0.19393 0.04592 1.00000
  O3 O 0.12786 0.21210 0.45320 1.00000
  O4 O 0.21781 0.75548 0.76914 1.00000
  O5 O 0.47304 0.80175 0.30588 1.00000
  O6 O 0.55981 0.19948 0.68265 1.00000
  O7 O 0.82911 0.22643 0.20035 1.00000
  O8 O 0.88877 0.77831 0.52796 1.00000
  O9 O 0.66048 0.78371 0.93403 1.00000
  O10 O 0.98413 0.21019 0.86325 1.00000
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