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Li12MoO7

Alexandria ALEX

Alex-ID: agm005773893 · Space group: R-3 (#148)

Basic Information

Formula
Li12MoO7
Alex-ID
agm005773893
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
235.26
ų
Cell a
7.4287
Å
Cell b
6.5345
Å
Cell c
6.5345
Å
α angle
106.53
°
β angle
112.27
°
γ angle
112.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12MoO7
Li
12.00 · 60.0%
Mo
1.00 · 5.0%
O
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-1.8486
eV/atom
Corrected total energy
-105.4761
eV
Raw total energy
-97.0291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0626
eV
DOS at Fermi level
2.3194
Total magnetisation
2.6098
μB

Additional Information

Prototype ID

AB7C12_72_spg148

Decomposition

Li5MoO5 Li2O Mo

Computed at

2023-07-16 00:44:35.598896

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: agm005773893).

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 agm005773893
data_agm005773893
_cell_length_a     7.42867
_cell_length_b     6.53450
_cell_length_c     6.53450
_cell_angle_alpha  106.53492
_cell_angle_beta   112.26842
_cell_angle_gamma  112.26843
_cell_volume       235.25698
_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 0.18569 0.51502 0.12069 1.00000
  Li2 Li 0.93500 0.12069 0.60567 1.00000
  Li3 Li 0.64018 0.81885 0.07290 1.00000
  Li4 Li 0.43272 0.07290 0.25405 1.00000
  Li5 Li 0.32933 0.39433 0.51502 1.00000
  Li6 Li 0.17867 0.74595 0.81885 1.00000
  Li7 Li 0.82133 0.25405 0.18115 1.00000
  Li8 Li 0.67067 0.60567 0.48498 1.00000
  Li9 Li 0.56728 0.92710 0.74595 1.00000
  Li10 Li 0.35982 0.18115 0.92710 1.00000
  Li11 Li 0.06500 0.87931 0.39433 1.00000
  Li12 Li 0.81431 0.48498 0.87931 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13497 0.78386 0.12691 1.00000
  O2 O 0.99194 0.12691 0.34305 1.00000
  O3 O 0.64888 0.65695 0.78386 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.35112 0.34305 0.21614 1.00000
  O6 O 0.00806 0.87309 0.65695 1.00000
  O7 O 0.86503 0.21614 0.87309 1.00000
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