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Mg3In3Ag

Alexandria ALEX

Alex-ID: agm005991694 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg3In3Ag
Alex-ID
agm005991694
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
337.88
ų
Cell a
6.1882
Å
Cell b
6.1882
Å
Cell c
8.9045
Å
α angle
90.02
°
β angle
90.02
°
γ angle
82.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3In3Ag
Mg
6.00 · 42.9%
In
6.00 · 42.9%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
0.0087
eV/atom
Corrected total energy
-31.7665
eV
Raw total energy
-31.7665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0755
eV
DOS at Fermi level
4.9522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_373_spg65

Decomposition

MgIn6 Mg4In3 MgAg

Computed at

2023-08-06 06:49:16.748245

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: agm005991694).

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 agm005991694
data_agm005991694
_cell_length_a     6.18824
_cell_length_b     6.18824
_cell_length_c     8.90449
_cell_angle_alpha  90.01842
_cell_angle_beta   90.01843
_cell_angle_gamma  82.24885
_cell_volume       337.87598
_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 0.21863 0.21863 0.50009 1.00000
  Mg2 Mg 0.30254 0.69746 0.50000 1.00000
  Mg3 Mg 0.69746 0.30254 0.50000 1.00000
  Mg4 Mg 0.30103 0.69897 0.00000 1.00000
  Mg5 Mg 0.69897 0.30103 1.00000 1.00000
  Mg6 Mg 0.78137 0.78137 0.49991 1.00000
  In1 In 0.99999 0.99999 0.76387 1.00000
  In2 In 0.49997 0.00015 0.24391 1.00000
  In3 In 0.00015 0.49997 0.24391 1.00000
  In4 In 0.50003 0.99985 0.75609 1.00000
  In5 In 0.99985 0.50003 0.75609 1.00000
  In6 In 0.00001 0.00001 0.23613 1.00000
  Ag1 Ag 0.24611 0.24611 0.99995 1.00000
  Ag2 Ag 0.75389 0.75389 0.00005 1.00000
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