Navigation

HEAS Data Platform · Materials Science Database

Li3TiMn4O8

Alexandria ALEX

Alex-ID: agm003219085 · Space group: P-1 (#2)

Basic Information

Formula
Li3TiMn4O8
Alex-ID
agm003219085
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
164.77
ų
Cell a
6.1568
Å
Cell b
6.2009
Å
Cell c
6.1520
Å
α angle
89.95
°
β angle
59.63
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TiMn4O8
Li
3.00 · 18.8%
Ti
1.00 · 6.3%
Mn
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-2.3413
eV/atom
Corrected total energy
-127.4419
eV
Raw total energy
-115.1002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
3.3542
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiMn5O6 LiMn2O3 Li2TiO3

Computed at

2021-12-06 09:36:36.122062

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003219085).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003219085
data_agm003219085
_cell_length_a     6.15683
_cell_length_b     6.20094
_cell_length_c     6.15196
_cell_angle_alpha  89.95101
_cell_angle_beta   59.62922
_cell_angle_gamma  59.82338
_cell_volume       164.76691
_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 0.00001 0.00006 0.49994 1.00000
  Li2 Li 0.49993 0.00001 0.50006 1.00000
  Li3 Li 0.49997 0.50000 0.50002 1.00000
  Ti1 Ti 0.50006 0.49996 0.99988 1.00000
  Mn1 Mn 0.00016 0.49994 0.49998 1.00000
  Mn2 Mn 0.00002 0.99999 0.99998 1.00000
  Mn3 Mn 0.50000 1.00000 0.99996 1.00000
  Mn4 Mn 0.99987 0.50008 0.00013 1.00000
  O1 O 0.47630 0.28266 0.78057 1.00000
  O2 O 0.96761 0.25605 0.75541 1.00000
  O3 O 0.50030 0.72978 0.76617 1.00000
  O4 O 0.99830 0.73206 0.77063 1.00000
  O5 O 0.00168 0.26791 0.22944 1.00000
  O6 O 0.49978 0.27018 0.23376 1.00000
  O7 O 0.03243 0.74393 0.24459 1.00000
  O8 O 0.52359 0.71739 0.21949 1.00000
Get direct link