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Mg3Ag2Ir

Alexandria ALEX

Alex-ID: agm005714830 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3Ag2Ir
Alex-ID
agm005714830
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.74
ų
Cell a
4.4493
Å
Cell b
7.0280
Å
Cell c
7.0035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ag2Ir
Mg
6.00 · 50.0%
Ag
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.2706
eV/atom
Corrected total energy
-41.9418
eV
Raw total energy
-41.9418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
4.4467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Mg2AgIr MgAg

Computed at

2023-08-22 14:01:29.422816

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: agm005714830).

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 agm005714830
data_agm005714830
_cell_length_a     4.44932
_cell_length_b     7.02798
_cell_length_c     7.00350
_cell_angle_alpha  90.00010
_cell_angle_beta   90.00034
_cell_angle_gamma  71.54602
_cell_volume       207.73625
_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 0.82800 0.34399 0.77218 1.00000
  Mg2 Mg 0.49999 1.00000 0.23551 1.00000
  Mg3 Mg 0.17200 0.65601 0.22782 1.00000
  Mg4 Mg 0.82801 0.34399 0.22782 1.00000
  Mg5 Mg 0.17199 0.65601 0.77218 1.00000
  Mg6 Mg 0.50001 0.00000 0.76449 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.33569 0.32862 0.50000 1.00000
  Ag4 Ag 0.66431 0.67138 0.50000 1.00000
  Ir1 Ir 0.33624 0.32751 0.00000 1.00000
  Ir2 Ir 0.66376 0.67249 1.00000 1.00000
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