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Mg(MoRu)2

Alexandria ALEX

Alex-ID: agm002995293 · Space group: P4/mbm (#127)

Basic Information

Formula
Mg(MoRu)2
Alex-ID
agm002995293
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
163.15
ų
Cell a
7.5594
Å
Cell b
7.5594
Å
Cell c
2.8550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(MoRu)2
Ru
4.00 · 40.0%
Mo
4.00 · 40.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
0.0989
eV/atom
Corrected total energy
-82.6276
eV
Raw total energy
-82.6275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

MgMoRu2 Mo

Computed at

2023-03-26 05:55:50.589387

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: agm002995293).

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 agm002995293
data_agm002995293
_cell_length_a     7.55944
_cell_length_b     7.55944
_cell_length_c     2.85500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.14927
_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
  Ru1 Ru 0.36964 0.86964 0.00000 1.00000
  Ru2 Ru 0.86964 0.63036 0.00000 1.00000
  Ru3 Ru 0.63036 0.13036 0.00000 1.00000
  Ru4 Ru 0.13036 0.36964 0.00000 1.00000
  Mo1 Mo 0.16254 0.66254 0.50000 1.00000
  Mo2 Mo 0.66254 0.83746 0.50000 1.00000
  Mo3 Mo 0.83746 0.33746 0.50000 1.00000
  Mo4 Mo 0.33746 0.16254 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
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