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Mg2Ag2Sn

Alexandria ALEX

Alex-ID: agm002932142 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2Ag2Sn
Alex-ID
agm002932142
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.62
ų
Cell a
4.1225
Å
Cell b
4.1225
Å
Cell c
7.1321
Å
α angle
73.20
°
β angle
73.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ag2Sn
Mg
2.00 · 40.0%
Sn
1.00 · 20.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
0.0291
eV/atom
Corrected total energy
-12.7488
eV
Raw total energy
-12.7488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
1.9512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

MgAg Sn

Computed at

2017-06-24 11:58:32

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: agm002932142).

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 agm002932142
data_agm002932142
_cell_length_a     4.12249
_cell_length_b     4.12249
_cell_length_c     7.13206
_cell_angle_alpha  73.20124
_cell_angle_beta   73.20124
_cell_angle_gamma  90.00000
_cell_volume       110.62201
_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 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.39436 0.39436 0.21127 1.00000
  Ag2 Ag 0.60564 0.60564 0.78873 1.00000
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