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Mg3PaRu3

Alexandria ALEX

Alex-ID: agm078136358 · Space group: R-3m (#166)

Basic Information

Formula
Mg3PaRu3
Alex-ID
agm078136358
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
127.73
ų
Cell a
5.4570
Å
Cell b
5.4570
Å
Cell c
5.4570
Å
α angle
108.89
°
β angle
108.89
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3PaRu3
Mg
3.00 · 42.9%
Pa
1.00 · 14.3%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.2229
eV/atom
Corrected total energy
-43.6703
eV
Raw total energy
-43.6703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_1_spg160

Decomposition

Mg44Ru7 MgPaRu2 Mg3Ru2

Computed at

2025-03-12 01:01:28

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: agm078136358).

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 agm078136358
data_agm078136358
_cell_length_a     5.45695
_cell_length_b     5.45695
_cell_length_c     5.45695
_cell_angle_alpha  108.88645
_cell_angle_beta   108.88645
_cell_angle_gamma  108.88645
_cell_volume       127.72826
_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 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
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