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LaMoO4

Alexandria ALEX

Alex-ID: agm003733708 · Space group: Pnc2 (#30)

Alexandria Database API

Basic Information

Formula
LaMoO4
Alex-ID
agm003733708
Elements
3
Sites
12
Space group
Pnc2 (#30)
Crystal system
orthorhombic
Volume
169.64
ų
Cell a
5.6864
Å
Cell b
5.2573
Å
Cell c
5.6746
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMoO4
La
2.00 · 16.7%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-2.9080
eV/atom
Corrected total energy
-106.0793
eV
Raw total energy
-93.3990
eV

Electronic Structure

Indirect band gap
1.0405
eV
Direct band gap
1.4181
eV
DOS at Fermi level
-0.0022
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_1275_spg53

Decomposition

La2MoO6 MoO2

Computed at

2022-04-18 19:55:47.858567

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: agm003733708).

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 agm003733708
data_agm003733708
_cell_length_a     5.68638
_cell_length_b     5.25732
_cell_length_c     5.67464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.64381
_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 0.00000 0.50000 0.25904 1.00000
  La2 La 0.50000 0.50000 0.75904 1.00000
  Mo1 Mo 0.00000 0.00000 0.77672 1.00000
  Mo2 Mo 0.50000 0.00000 0.27672 1.00000
  O1 O 0.30761 0.79659 0.06991 1.00000
  O2 O 0.16542 0.27068 0.91221 1.00000
  O3 O 0.33458 0.27068 0.41221 1.00000
  O4 O 0.19239 0.79659 0.56991 1.00000
  O5 O 0.66542 0.72932 0.41221 1.00000
  O6 O 0.80761 0.20341 0.56991 1.00000
  O7 O 0.69239 0.20341 0.06991 1.00000
  O8 O 0.83458 0.72932 0.91221 1.00000
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