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LaMo3

Alexandria ALEX

Alex-ID: agm005488992 · Space group: Pm-3n (#223)

Basic Information

Formula
LaMo3
Alex-ID
agm005488992
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
153.09
ų
Cell a
5.3495
Å
Cell b
5.3495
Å
Cell c
5.3495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMo3
La
2.00 · 25.0%
Mo
6.00 · 75.0%

Energy & Stability

Energy above hull
0.9027
eV/atom
Formation energy
0.9027
eV/atom
Corrected total energy
-67.6199
eV
Raw total energy
-67.6199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Mo La

Computed at

2023-03-19 02:23:05.166761

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: agm005488992).

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 agm005488992
data_agm005488992
_cell_length_a     5.34950
_cell_length_b     5.34950
_cell_length_c     5.34950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.08778
_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 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.25000 0.50000 1.00000
  Mo2 Mo 0.00000 0.75000 0.50000 1.00000
  Mo3 Mo 0.25000 0.50000 0.00000 1.00000
  Mo4 Mo 0.50000 0.00000 0.25000 1.00000
  Mo5 Mo 0.50000 0.00000 0.75000 1.00000
  Mo6 Mo 0.75000 0.50000 0.00000 1.00000
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