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Mg5InAg

Alexandria ALEX

Alex-ID: agm003759873 · Space group: C2/c (#15)

Basic Information

Formula
Mg5InAg
Alex-ID
agm003759873
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
340.00
ų
Cell a
5.9089
Å
Cell b
5.9089
Å
Cell c
10.4110
Å
α angle
75.98
°
β angle
75.98
°
γ angle
92.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5InAg
Mg
10.00 · 71.4%
In
2.00 · 14.3%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
0.0637
eV/atom
Corrected total energy
-26.2961
eV
Raw total energy
-26.2961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0823
eV
DOS at Fermi level
6.3404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_387_spg15

Decomposition

Mg3In Mg2Ag

Computed at

2022-04-19 18:09:31.915775

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: agm003759873).

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 agm003759873
data_agm003759873
_cell_length_a     5.90888
_cell_length_b     5.90888
_cell_length_c     10.41096
_cell_angle_alpha  75.97869
_cell_angle_beta   75.97869
_cell_angle_gamma  92.68269
_cell_volume       340.00337
_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 0.67406 0.70118 0.20908 1.00000
  Mg2 Mg 0.25415 0.58949 0.51630 1.00000
  Mg3 Mg 0.70118 0.67406 0.70908 1.00000
  Mg4 Mg 0.15925 0.84075 0.25000 1.00000
  Mg5 Mg 0.41051 0.74585 0.98370 1.00000
  Mg6 Mg 0.58949 0.25415 0.01630 1.00000
  Mg7 Mg 0.84075 0.15925 0.75000 1.00000
  Mg8 Mg 0.29882 0.32594 0.29092 1.00000
  Mg9 Mg 0.74585 0.41051 0.48370 1.00000
  Mg10 Mg 0.32594 0.29882 0.79092 1.00000
  In1 In 0.81084 0.18916 0.25000 1.00000
  In2 In 0.18916 0.81084 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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