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Mg4Ag3Ir

Alexandria ALEX

Alex-ID: agm039928633 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg4Ag3Ir
Alex-ID
agm039928633
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
140.09
ų
Cell a
4.6473
Å
Cell b
4.6473
Å
Cell c
6.4865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Ag3Ir
Mg
4.00 · 50.0%
Ag
3.00 · 37.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.2623
eV/atom
Corrected total energy
-25.8913
eV
Raw total energy
-25.8913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_10_spg215

Decomposition

Mg2AgIr MgAg

Computed at

2025-03-12 01:03:10

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: agm039928633).

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 agm039928633
data_agm039928633
_cell_length_a     4.64732
_cell_length_b     4.64732
_cell_length_c     6.48647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.09235
_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 0.50000 0.00000 0.26418 1.00000
  Mg2 Mg 0.50000 0.00000 0.73582 1.00000
  Mg3 Mg 0.00000 0.50000 0.26418 1.00000
  Mg4 Mg 0.00000 0.50000 0.73582 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
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