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MgAg2

Alexandria ALEX

Alex-ID: agm005460035 · Space group: I4_1/amd (#141)

Basic Information

Formula
MgAg2
Alex-ID
agm005460035
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
114.72
ų
Cell a
12.6481
Å
Cell b
12.6481
Å
Cell c
12.6481
Å
α angle
166.22
°
β angle
166.22
°
γ angle
19.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAg2
Mg
2.00 · 33.3%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
-0.0414
eV/atom
Corrected total energy
-14.8425
eV
Raw total energy
-14.8425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
1.6001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

MgAg3 MgAg

Computed at

2023-03-21 12:24:17.585670

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: agm005460035).

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 agm005460035
data_agm005460035
_cell_length_a     12.64808
_cell_length_b     12.64808
_cell_length_c     12.64808
_cell_angle_alpha  166.22388
_cell_angle_beta   166.22388
_cell_angle_gamma  19.52989
_cell_volume       114.72311
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.42349 0.42349 0.00000 1.00000
  Ag2 Ag 0.57651 0.57651 0.00000 1.00000
  Ag3 Ag 0.17349 0.67349 0.50000 1.00000
  Ag4 Ag 0.32651 0.82651 0.50000 1.00000
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