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LiY5(MoO6)2

Alexandria ALEX

Alex-ID: agm005288726 · Space group: Cm (#8)

Basic Information

Formula
LiY5(MoO6)2
Alex-ID
agm005288726
Elements
4
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
267.29
ų
Cell a
6.9539
Å
Cell b
6.9539
Å
Cell c
7.4071
Å
α angle
74.90
°
β angle
74.90
°
γ angle
51.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY5(MoO6)2
Li
1.00 · 5.0%
Y
5.00 · 25.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-3.2503
eV/atom
Corrected total energy
-180.3957
eV
Raw total energy
-164.9063
eV

Electronic Structure

Indirect band gap
1.7122
eV
Direct band gap
1.7419
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C5D12_18_spg8

Decomposition

Li2MoO4 Y3MoO7 Y3MoO6 Y2O3

Computed at

2023-05-08 05:00:41.779280

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: agm005288726).

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 agm005288726
data_agm005288726
_cell_length_a     6.95392
_cell_length_b     6.95392
_cell_length_c     7.40712
_cell_angle_alpha  74.89587
_cell_angle_beta   74.89587
_cell_angle_gamma  51.21367
_cell_volume       267.29141
_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 0.34064 0.34064 0.86660 1.00000
  Y1 Y 0.50096 0.50096 0.49236 1.00000
  Y2 Y 0.80074 0.80074 0.83031 1.00000
  Y3 Y 0.17709 0.17709 0.18828 1.00000
  Y4 Y 0.19114 0.19114 0.63596 1.00000
  Y5 Y 0.80109 0.80109 0.35939 1.00000
  Mo1 Mo 0.74506 0.25194 0.99936 1.00000
  Mo2 Mo 0.25194 0.74506 0.99936 1.00000
  O1 O 0.99413 0.99413 0.81030 1.00000
  O2 O 0.99323 0.99323 0.20311 1.00000
  O3 O 0.50108 0.50108 0.18421 1.00000
  O4 O 0.49637 0.49637 0.79827 1.00000
  O5 O 0.89972 0.40434 0.42489 1.00000
  O6 O 0.58655 0.09839 0.58000 1.00000
  O7 O 0.09839 0.58655 0.58000 1.00000
  O8 O 0.07641 0.58116 0.07443 1.00000
  O9 O 0.39334 0.93801 0.91039 1.00000
  O10 O 0.93801 0.39334 0.91039 1.00000
  O11 O 0.58116 0.07641 0.07443 1.00000
  O12 O 0.40434 0.89972 0.42489 1.00000
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