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LaMo2

Alexandria ALEX

Alex-ID: agm005509748 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LaMo2
Alex-ID
agm005509748
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
250.87
ų
Cell a
5.6369
Å
Cell b
5.6369
Å
Cell c
9.1168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMo2
Mo
8.00 · 66.7%
La
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3066
eV/atom
Formation energy
0.3066
eV/atom
Corrected total energy
-102.6792
eV
Raw total energy
-102.6792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

Mo La

Computed at

2023-04-19 22:58:57

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: agm005509748).

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 agm005509748
data_agm005509748
_cell_length_a     5.63688
_cell_length_b     5.63688
_cell_length_c     9.11683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       250.87206
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.83253 0.33494 0.75000 1.00000
  Mo4 Mo 0.33494 0.83253 0.75000 1.00000
  Mo5 Mo 0.16747 0.16747 0.25000 1.00000
  Mo6 Mo 0.83253 0.83253 0.75000 1.00000
  Mo7 Mo 0.66506 0.16747 0.25000 1.00000
  Mo8 Mo 0.16747 0.66506 0.25000 1.00000
  La1 La 0.66667 0.66667 0.06098 1.00000
  La2 La 0.66667 0.66667 0.43902 1.00000
  La3 La 0.33333 0.33333 0.56098 1.00000
  La4 La 0.33333 0.33333 0.93902 1.00000
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