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Mg3(GaRu)2

Alexandria ALEX

Alex-ID: agm010025546 · Space group: Immm (#71)

Basic Information

Formula
Mg3(GaRu)2
Alex-ID
agm010025546
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
116.84
ų
Cell a
9.4739
Å
Cell b
9.4739
Å
Cell c
9.4739
Å
α angle
162.44
°
β angle
152.89
°
γ angle
32.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(GaRu)2
Mg
3.00 · 42.9%
Ga
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-29.9938
eV
Raw total energy
-29.9938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
3.9455
Total magnetisation
1.3090
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Mg3(GaRu)2

Computed at

2024-03-06 17:26:55.165593

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: agm010025546).

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 agm010025546
data_agm010025546
_cell_length_a     9.47392
_cell_length_b     9.47392
_cell_length_c     9.47392
_cell_angle_alpha  162.44021
_cell_angle_beta   152.88697
_cell_angle_gamma  32.48716
_cell_volume       116.83924
_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 0.29269 0.79269 0.50000 1.00000
  Mg3 Mg 0.70731 0.20731 0.50000 1.00000
  Ga1 Ga 0.42618 0.42618 0.00000 1.00000
  Ga2 Ga 0.57382 0.57382 0.00000 1.00000
  Ru1 Ru 0.86199 0.36199 0.50000 1.00000
  Ru2 Ru 0.13801 0.63801 0.50000 1.00000
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