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AlMo3

Alexandria ALEX

Alex-ID: agm005492080 · Space group: Pmmn (#59)

Basic Information

Formula
AlMo3
Alex-ID
agm005492080
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
125.42
ų
Cell a
4.6096
Å
Cell b
5.0462
Å
Cell c
5.3920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlMo3
Al
2.00 · 25.0%
Mo
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
0.0383
eV/atom
Corrected total energy
-72.1711
eV
Raw total energy
-72.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
6.8777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

AlMo3

Computed at

2023-03-18 08:04:27.318601

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: agm005492080).

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 agm005492080
data_agm005492080
_cell_length_a     4.60960
_cell_length_b     5.04624
_cell_length_c     5.39200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.42428
_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
  Al1 Al 0.00000 0.66065 0.00000 1.00000
  Al2 Al 0.50000 0.33935 0.50000 1.00000
  Mo1 Mo 0.50000 0.35958 0.00000 1.00000
  Mo2 Mo 0.00000 0.64042 0.50000 1.00000
  Mo3 Mo 0.00000 0.15577 0.23654 1.00000
  Mo4 Mo 0.00000 0.15577 0.76346 1.00000
  Mo5 Mo 0.50000 0.84423 0.73654 1.00000
  Mo6 Mo 0.50000 0.84423 0.26346 1.00000
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