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La2MoO6

Alexandria ALEX

Alex-ID: agm005503227 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La2MoO6
Alex-ID
agm005503227
Elements
3
Sites
9
Space group
R-3 (#148)
Crystal system
trigonal
Volume
134.96
ų
Cell a
5.5911
Å
Cell b
5.5911
Å
Cell c
5.5911
Å
α angle
64.19
°
β angle
64.19
°
γ angle
64.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MoO6
La
2.00 · 22.2%
Mo
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-3.0807
eV/atom
Corrected total energy
-78.1612
eV
Raw total energy
-70.4164
eV

Electronic Structure

Indirect band gap
2.7198
eV
Direct band gap
2.7884
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

La2MoO6

Computed at

2023-03-19 14:24:44.367006

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: agm005503227).

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 agm005503227
data_agm005503227
_cell_length_a     5.59107
_cell_length_b     5.59107
_cell_length_c     5.59107
_cell_angle_alpha  64.18659
_cell_angle_beta   64.18659
_cell_angle_gamma  64.18659
_cell_volume       134.96368
_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
  La1 La 0.75012 0.75012 0.75012 1.00000
  La2 La 0.24988 0.24988 0.24988 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.33306 0.80062 0.11799 1.00000
  O2 O 0.80062 0.11799 0.33306 1.00000
  O3 O 0.11799 0.33306 0.80062 1.00000
  O4 O 0.66694 0.19938 0.88201 1.00000
  O5 O 0.88201 0.66694 0.19938 1.00000
  O6 O 0.19938 0.88201 0.66694 1.00000
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