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Mg3Mo

Alexandria ALEX

Alex-ID: agm005489346 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg3Mo
Alex-ID
agm005489346
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.81
ų
Cell a
9.1361
Å
Cell b
9.1361
Å
Cell c
9.1361
Å
α angle
153.57
°
β angle
153.57
°
γ angle
37.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Mo
Mg
6.00 · 75.0%
Mo
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3551
eV/atom
Formation energy
0.3551
eV/atom
Corrected total energy
-28.3893
eV
Raw total energy
-28.3893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3136
Total magnetisation
2.0531
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Mo Mg

Computed at

2023-03-19 01:11:19.618932

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: agm005489346).

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 agm005489346
data_agm005489346
_cell_length_a     9.13607
_cell_length_b     9.13607
_cell_length_c     9.13607
_cell_angle_alpha  153.57370
_cell_angle_beta   153.57370
_cell_angle_gamma  37.71952
_cell_volume       150.80934
_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
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.12696 0.12696 0.00000 1.00000
  Mg3 Mg 0.87304 0.87304 0.00000 1.00000
  Mg4 Mg 0.75000 0.25000 0.50000 1.00000
  Mg5 Mg 0.25000 0.75000 0.50000 1.00000
  Mg6 Mg 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.38035 0.38035 0.00000 1.00000
  Mo2 Mo 0.61965 0.61965 0.00000 1.00000
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