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Li4Ti2CoMoO12

Alexandria ALEX

Alex-ID: agm011245552 · Space group: P1 (#1)

Basic Information

Formula
Li4Ti2CoMoO12
Alex-ID
agm011245552
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
201.80
ų
Cell a
5.0690
Å
Cell b
5.3640
Å
Cell c
7.4444
Å
α angle
94.48
°
β angle
89.97
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ti2CoMoO12
Li
4.00 · 20.0%
Ti
2.00 · 10.0%
Co
1.00 · 5.0%
Mo
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
-2.2816
eV/atom
Corrected total energy
-146.5315
eV
Raw total energy
-132.6990
eV

Electronic Structure

Indirect band gap
0.4346
eV
Direct band gap
0.5077
eV
DOS at Fermi level
-0.4062
Total magnetisation
3.0338
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

LiCoO2 Li2MoO4 LiO8 Li4Ti5O12 TiO2

Computed at

2024-06-24 11:51:51.284952

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: agm011245552).

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 agm011245552
data_agm011245552
_cell_length_a     5.06900
_cell_length_b     5.36398
_cell_length_c     7.44444
_cell_angle_alpha  94.47633
_cell_angle_beta   89.96819
_cell_angle_gamma  90.06393
_cell_volume       201.79681
_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 0.00064 0.42347 0.29637 1.00000
  Li2 Li 0.50179 0.92943 0.77930 1.00000
  Li3 Li 0.98934 0.41733 0.78496 1.00000
  Li4 Li 0.50477 0.90365 0.30574 1.00000
  Ti1 Ti 0.99938 0.96720 0.50965 1.00000
  Ti2 Ti 0.50657 0.48332 0.02282 1.00000
  Co1 Co 0.49458 0.48343 0.50770 1.00000
  Mo1 Mo 0.00247 0.99208 0.00521 1.00000
  O1 O 0.31090 0.22107 0.42915 1.00000
  O2 O 0.12345 0.03248 0.74321 1.00000
  O3 O 0.31839 0.83237 0.04226 1.00000
  O4 O 0.20177 0.70175 0.42832 1.00000
  O5 O 0.80962 0.71243 0.92790 1.00000
  O6 O 0.37478 0.51778 0.72408 1.00000
  O7 O 0.62210 0.52078 0.25158 1.00000
  O8 O 0.18131 0.33409 0.04775 1.00000
  O9 O 0.79039 0.33417 0.54943 1.00000
  O10 O 0.69862 0.20830 0.92537 1.00000
  O11 O 0.88915 0.02236 0.24153 1.00000
  O12 O 0.67998 0.82010 0.54888 1.00000
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