Navigation

HEAS Data Platform · Materials Science Database

Mg2Re2Mo

Alexandria ALEX

Alex-ID: agm002932477 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2Re2Mo
Alex-ID
agm002932477
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.86
ų
Cell a
3.6024
Å
Cell b
3.6024
Å
Cell c
7.4506
Å
α angle
76.01
°
β angle
76.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Re2Mo
Re
2.00 · 40.0%
Mo
1.00 · 20.0%
Mg
2.00 · 40.0%

Energy & Stability

Energy above hull
1.0024
eV/atom
Formation energy
0.9965
eV/atom
Corrected total energy
-33.9341
eV
Raw total energy
-33.9341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5278
Total magnetisation
1.9562
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

ReMo3 Re24Mo5 Mg

Computed at

2016-12-08 16:23:07

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: agm002932477).

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 agm002932477
data_agm002932477
_cell_length_a     3.60240
_cell_length_b     3.60240
_cell_length_c     7.45058
_cell_angle_alpha  76.00998
_cell_angle_beta   76.00998
_cell_angle_gamma  90.00000
_cell_volume       90.86175
_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
  Re1 Re 0.75000 0.25000 0.50000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.40386 0.40386 0.19229 1.00000
  Mg2 Mg 0.59614 0.59614 0.80771 1.00000
Get direct link