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LiGd(MoO4)2

Alexandria ALEX

Alex-ID: agm005272200 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
LiGd(MoO4)2
Alex-ID
agm005272200
Elements
4
Sites
24
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
309.31
ų
Cell a
6.0327
Å
Cell b
5.0539
Å
Cell c
11.0538
Å
α angle
66.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGd(MoO4)2
Li
2.00 · 8.3%
Gd
2.00 · 8.3%
Mo
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-2.5571
eV/atom
Corrected total energy
-216.0144
eV
Raw total energy
-190.6537
eV

Electronic Structure

Indirect band gap
2.9638
eV
Direct band gap
3.0205
eV
DOS at Fermi level
0.0000
Total magnetisation
13.8788
μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

Li2MoO4 Gd2(MoO4)3

Computed at

2023-05-09 19:51:19.295856

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: agm005272200).

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 agm005272200
data_agm005272200
_cell_length_a     6.03266
_cell_length_b     5.05389
_cell_length_c     11.05381
_cell_angle_alpha  66.60557
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.30820
_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 0.23873 0.00000 0.25000 1.00000
  Li2 Li 0.76127 0.00000 0.75000 1.00000
  Gd1 Gd 0.69552 0.50000 0.25000 1.00000
  Gd2 Gd 0.30448 0.50000 0.75000 1.00000
  Mo1 Mo 0.17905 0.73254 0.02223 1.00000
  Mo2 Mo 0.82095 0.26746 0.97777 1.00000
  Mo3 Mo 0.17905 0.26746 0.47777 1.00000
  Mo4 Mo 0.82095 0.73254 0.52223 1.00000
  O1 O 0.10662 0.85327 0.59533 1.00000
  O2 O 0.89338 0.14673 0.40467 1.00000
  O3 O 0.10662 0.14673 0.90467 1.00000
  O4 O 0.89338 0.85327 0.09533 1.00000
  O5 O 0.63892 0.71090 0.39689 1.00000
  O6 O 0.36108 0.28910 0.60311 1.00000
  O7 O 0.63892 0.28910 0.10311 1.00000
  O8 O 0.36108 0.71090 0.89689 1.00000
  O9 O 0.08678 0.64345 0.38514 1.00000
  O10 O 0.91322 0.35655 0.61486 1.00000
  O11 O 0.08678 0.35655 0.11486 1.00000
  O12 O 0.91322 0.64345 0.88514 1.00000
  O13 O 0.36756 0.77697 0.13840 1.00000
  O14 O 0.63244 0.22303 0.86160 1.00000
  O15 O 0.36756 0.22303 0.36160 1.00000
  O16 O 0.63244 0.77697 0.63840 1.00000
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