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Li2TiMn2O5

Alexandria ALEX

Alex-ID: agm005237560 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li2TiMn2O5
Alex-ID
agm005237560
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
182.98
ų
Cell a
7.7179
Å
Cell b
7.7179
Å
Cell c
5.2100
Å
α angle
82.94
°
β angle
82.94
°
γ angle
140.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TiMn2O5
Li
4.00 · 20.0%
Ti
2.00 · 10.0%
Mn
4.00 · 20.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.5268
eV/atom
Formation energy
-2.0428
eV/atom
Corrected total energy
-150.5610
eV
Raw total energy
-136.8147
eV

Electronic Structure

Indirect band gap
0.6799
eV
Direct band gap
0.8581
eV
DOS at Fermi level
-0.1109
Total magnetisation
-0.0287
μB

Additional Information

Prototype ID

AB2C2D5_9_spg15

Decomposition

Li2TiO3 MnO

Computed at

2023-05-08 02:33:44.840960

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: agm005237560).

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 agm005237560
data_agm005237560
_cell_length_a     7.71794
_cell_length_b     7.71794
_cell_length_c     5.21004
_cell_angle_alpha  82.93627
_cell_angle_beta   82.93627
_cell_angle_gamma  140.69407
_cell_volume       182.97853
_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 0.89788 0.10212 0.00000 1.00000
  Li2 Li 0.49931 0.50069 0.00000 1.00000
  Li3 Li 0.20271 0.79729 0.50000 1.00000
  Li4 Li 0.80015 0.19985 0.50000 1.00000
  Ti1 Ti 0.29989 0.70011 0.00000 1.00000
  Ti2 Ti 0.99994 0.00006 0.50000 1.00000
  Mn1 Mn 0.10258 0.89742 0.00000 1.00000
  Mn2 Mn 0.69778 0.30222 0.00000 1.00000
  Mn3 Mn 0.39787 0.60213 0.50000 1.00000
  Mn4 Mn 0.60294 0.39706 0.50000 1.00000
  O1 O 0.15196 0.35200 0.25513 1.00000
  O2 O 0.33558 0.14490 0.25473 1.00000
  O3 O 0.53161 0.93417 0.22682 1.00000
  O4 O 0.06583 0.46839 0.77318 1.00000
  O5 O 0.95771 0.54888 0.24306 1.00000
  O6 O 0.76816 0.76610 0.26431 1.00000
  O7 O 0.64800 0.84804 0.74487 1.00000
  O8 O 0.23390 0.23184 0.73569 1.00000
  O9 O 0.45112 0.04229 0.75694 1.00000
  O10 O 0.85510 0.66442 0.74527 1.00000
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