Navigation

HEAS Data Platform · Materials Science Database

Mg2InMo2

Alexandria ALEX

Alex-ID: agm005408399 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2InMo2
Alex-ID
agm005408399
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.71
ų
Cell a
7.3016
Å
Cell b
7.3016
Å
Cell c
7.3016
Å
α angle
149.38
°
β angle
149.38
°
γ angle
43.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InMo2
Mg
2.00 · 40.0%
In
1.00 · 20.0%
Mo
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7424
eV/atom
Formation energy
0.6903
eV/atom
Corrected total energy
-24.1695
eV
Raw total energy
-24.1695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0589
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Mg3In Mg4In3 Mo

Computed at

2023-03-17 17:09:44.990781

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: agm005408399).

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 agm005408399
data_agm005408399
_cell_length_a     7.30158
_cell_length_b     7.30158
_cell_length_c     7.30158
_cell_angle_alpha  149.37825
_cell_angle_beta   149.37825
_cell_angle_gamma  43.85484
_cell_volume       100.71421
_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 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.58507 0.58507 0.00000 1.00000
  Mo2 Mo 0.41493 0.41493 0.00000 1.00000
Get direct link