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MgAg3

Alexandria ALEX

Alex-ID: agm091244296 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MgAg3
Alex-ID
agm091244296
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
287.58
ų
Cell a
5.8698
Å
Cell b
5.8698
Å
Cell c
9.6381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAg3
Mg
4.00 · 25.0%
Ag
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.1500
eV/atom
Corrected total energy
-42.9936
eV
Raw total energy
-42.9936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.9620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

MgAg3

Computed at

2025-04-06 13:41:49

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: agm091244296).

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 agm091244296
data_agm091244296
_cell_length_a     5.86976
_cell_length_b     5.86976
_cell_length_c     9.63815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       287.58397
_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 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33333 0.66667 0.75000 1.00000
  Mg4 Mg 0.66667 0.33333 0.25000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.50000 0.50000 1.00000
  Ag5 Ag 0.50000 0.00000 0.00000 1.00000
  Ag6 Ag 0.50000 0.50000 0.50000 1.00000
  Ag7 Ag 0.16682 0.33364 0.25000 1.00000
  Ag8 Ag 0.83318 0.66636 0.75000 1.00000
  Ag9 Ag 0.83318 0.16682 0.75000 1.00000
  Ag10 Ag 0.16682 0.83318 0.25000 1.00000
  Ag11 Ag 0.66636 0.83318 0.25000 1.00000
  Ag12 Ag 0.33364 0.16682 0.75000 1.00000
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