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MgGaAg

Alexandria ALEX

Alex-ID: agm005584751 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
MgGaAg
Alex-ID
agm005584751
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
112.74
ų
Cell a
3.0520
Å
Cell b
4.6205
Å
Cell c
7.9946
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGaAg
Mg
2.00 · 33.3%
Ga
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.1464
eV/atom
Corrected total energy
-15.8286
eV
Raw total energy
-15.8286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
1.6230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2445_spg51

Decomposition

Mg2Ga5 Ga4Ag3 MgAg

Computed at

2023-06-17 19:23:46.338535

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: agm005584751).

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 agm005584751
data_agm005584751
_cell_length_a     3.05197
_cell_length_b     4.62050
_cell_length_c     7.99462
_cell_angle_alpha  89.99253
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.73729
_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 0.00000 0.74977 0.72768 1.00000
  Mg2 Mg 0.00000 0.25023 0.27232 1.00000
  Ga1 Ga 0.50000 0.75001 0.07596 1.00000
  Ga2 Ga 0.50000 0.24999 0.92404 1.00000
  Ag1 Ag 0.50000 0.75007 0.40266 1.00000
  Ag2 Ag 0.50000 0.24993 0.59734 1.00000
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