Navigation

HEAS Data Platform · Materials Science Database

LiY5(MoO6)2

Alexandria ALEX

Alex-ID: agm005285047 · Space group: P1 (#1)

Basic Information

Formula
LiY5(MoO6)2
Alex-ID
agm005285047
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.93
ų
Cell a
5.9319
Å
Cell b
7.0387
Å
Cell c
7.3845
Å
α angle
105.46
°
β angle
90.69
°
γ angle
114.43
°

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
0.0768
eV/atom
Formation energy
-3.2333
eV/atom
Corrected total energy
-180.0552
eV
Raw total energy
-164.5657
eV

Electronic Structure

Indirect band gap
1.6543
eV
Direct band gap
1.6543
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C5D12_17_spg1

Decomposition

Li2MoO4 Y3MoO7 Y3MoO6 Y2O3

Computed at

2023-05-08 05:29:04.189565

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: agm005285047).

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 agm005285047
data_agm005285047
_cell_length_a     5.93192
_cell_length_b     7.03874
_cell_length_c     7.38452
_cell_angle_alpha  105.46441
_cell_angle_beta   90.68605
_cell_angle_gamma  114.42679
_cell_volume       267.92771
_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 0.33246 0.71678 0.69167 1.00000
  Y1 Y 0.50742 0.01884 0.49597 1.00000
  Y2 Y 0.79748 0.61106 0.17336 1.00000
  Y3 Y 0.18531 0.36910 0.83501 1.00000
  Y4 Y 0.18854 0.38664 0.35011 1.00000
  Y5 Y 0.78955 0.59064 0.64023 1.00000
  Mo1 Mo 0.74740 0.99963 0.99960 1.00000
  Mo2 Mo 0.26021 0.99885 0.00227 1.00000
  O1 O 0.99374 0.98568 0.19134 1.00000
  O2 O 0.00058 0.99829 0.81175 1.00000
  O3 O 0.51480 0.01195 0.80259 1.00000
  O4 O 0.49994 0.98944 0.18923 1.00000
  O5 O 0.89920 0.30008 0.56921 1.00000
  O6 O 0.58699 0.68266 0.43245 1.00000
  O7 O 0.10919 0.69163 0.45053 1.00000
  O8 O 0.09606 0.66932 0.88803 1.00000
  O9 O 0.40159 0.32828 0.08757 1.00000
  O10 O 0.93342 0.34609 0.08791 1.00000
  O11 O 0.58606 0.65402 0.90242 1.00000
  O12 O 0.39530 0.29916 0.56839 1.00000
Get direct link