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Mn2PdRu2

Alexandria ALEX

Alex-ID: agm002932944 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2PdRu2
Alex-ID
agm002932944
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
71.65
ų
Cell a
3.8523
Å
Cell b
3.8523
Å
Cell c
5.5435
Å
α angle
69.67
°
β angle
69.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2PdRu2
Ru
2.00 · 40.0%
Mn
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4614
eV/atom
Formation energy
0.3834
eV/atom
Corrected total energy
-40.1665
eV
Raw total energy
-40.1665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
3.7591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Mn7Pd9 Mn MnRu3

Computed at

2016-12-09 10:52:55

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: agm002932944).

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 agm002932944
data_agm002932944
_cell_length_a     3.85228
_cell_length_b     3.85228
_cell_length_c     5.54345
_cell_angle_alpha  69.66785
_cell_angle_beta   69.66785
_cell_angle_gamma  90.00000
_cell_volume       71.64809
_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 0.75000 0.25000 0.50000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.39513 0.39513 0.20974 1.00000
  Mn2 Mn 0.60487 0.60487 0.79026 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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