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Mg2SiAg

Alexandria ALEX

Alex-ID: agm005708465 · Space group: Imma (#74)

Basic Information

Formula
Mg2SiAg
Alex-ID
agm005708465
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
145.12
ų
Cell a
6.4540
Å
Cell b
5.7477
Å
Cell c
5.7477
Å
α angle
67.00
°
β angle
55.84
°
γ angle
55.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2SiAg
Mg
4.00 · 50.0%
Si
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.0681
eV/atom
Corrected total energy
-23.4715
eV
Raw total energy
-23.4715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2395
eV
DOS at Fermi level
1.9629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_283_spg74

Decomposition

Mg2Si Si MgAg

Computed at

2023-07-12 06:16:20.119894

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: agm005708465).

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 agm005708465
data_agm005708465
_cell_length_a     6.45397
_cell_length_b     5.74770
_cell_length_c     5.74773
_cell_angle_alpha  66.99916
_cell_angle_beta   55.84478
_cell_angle_gamma  55.84456
_cell_volume       145.11573
_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 0.21932 0.28066 0.28071 1.00000
  Mg2 Mg 0.78068 0.71934 0.71929 1.00000
  Mg3 Mg 0.21931 0.78066 0.78071 1.00000
  Mg4 Mg 0.78069 0.21934 0.21929 1.00000
  Si1 Si 0.71613 0.75000 0.25000 1.00000
  Si2 Si 0.28387 0.25000 0.75000 1.00000
  Ag1 Ag 0.70602 0.25000 0.75000 1.00000
  Ag2 Ag 0.29398 0.75000 0.25000 1.00000
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