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Mg3Ru

Alexandria ALEX

Alex-ID: agm010193363 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Mg3Ru
Alex-ID
agm010193363
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
282.39
ų
Cell a
5.8822
Å
Cell b
5.8822
Å
Cell c
9.4241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ru
Mg
12.00 · 75.0%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-55.9508
eV
Raw total energy
-55.9508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
12.5780
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3_1085_spg194

Decomposition

Mg44Ru7 Mg3Ru2

Computed at

2025-04-06 13:40:16

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: agm010193363).

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 agm010193363
data_agm010193363
_cell_length_a     5.88223
_cell_length_b     5.88223
_cell_length_c     9.42411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       282.39328
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mg3 Mg 0.15826 0.31651 0.75000 1.00000
  Mg4 Mg 0.15826 0.84174 0.75000 1.00000
  Mg5 Mg 0.31651 0.15826 0.25000 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50000 0.00000 0.50000 1.00000
  Mg8 Mg 0.50000 0.50000 0.00000 1.00000
  Mg9 Mg 0.50000 0.50000 0.50000 1.00000
  Mg10 Mg 0.68349 0.84174 0.75000 1.00000
  Mg11 Mg 0.84174 0.15826 0.25000 1.00000
  Mg12 Mg 0.84174 0.68349 0.25000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.33333 0.66667 0.25000 1.00000
  Ru4 Ru 0.66667 0.33333 0.75000 1.00000
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