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Mg4PdRu

Alexandria ALEX

Alex-ID: agm013372891 · Space group: I4/mcm (#140)

Basic Information

Formula
Mg4PdRu
Alex-ID
agm013372891
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
234.43
ų
Cell a
7.4531
Å
Cell b
7.4531
Å
Cell c
7.4531
Å
α angle
130.42
°
β angle
130.42
°
γ angle
72.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4PdRu
Mg
8.00 · 66.7%
Pd
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-0.2169
eV/atom
Corrected total energy
-44.2973
eV
Raw total energy
-44.2973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1035
eV
DOS at Fermi level
5.8243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_160_spg140

Decomposition

Mg2Pd Mg3Pd Mg3Ru2

Computed at

2024-05-29 18:49:24.339226

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: agm013372891).

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 agm013372891
data_agm013372891
_cell_length_a     7.45314
_cell_length_b     7.45314
_cell_length_c     7.45314
_cell_angle_alpha  130.42087
_cell_angle_beta   130.42087
_cell_angle_gamma  72.73482
_cell_volume       234.43377
_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 0.32618 0.43778 0.50000 1.00000
  Mg2 Mg 0.82618 0.32618 0.88839 1.00000
  Mg3 Mg 0.43778 0.93778 0.11161 1.00000
  Mg4 Mg 0.56222 0.06222 0.88839 1.00000
  Mg5 Mg 0.17382 0.67382 0.11161 1.00000
  Mg6 Mg 0.67382 0.56222 0.50000 1.00000
  Mg7 Mg 0.06222 0.17382 0.50000 1.00000
  Mg8 Mg 0.93778 0.82618 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.75000 0.75000 0.00000 1.00000
  Ru2 Ru 0.25000 0.25000 0.00000 1.00000
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