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Mn2Pd6Au

Alexandria ALEX

Alex-ID: agm005677948 · Space group: Fmmm (#69)

Basic Information

Formula
Mn2Pd6Au
Alex-ID
agm005677948
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
139.36
ų
Cell a
4.0208
Å
Cell b
6.0861
Å
Cell c
6.3597
Å
α angle
84.01
°
β angle
71.57
°
γ angle
70.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd6Au
Mn
2.00 · 22.2%
Pd
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.1919
eV/atom
Corrected total energy
-54.5003
eV
Raw total energy
-54.5003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
5.3843
Total magnetisation
9.5909
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

MnPd4Au Mn2Pd5Au MnPd3

Computed at

2023-07-08 17:48:48.264859

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: agm005677948).

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 agm005677948
data_agm005677948
_cell_length_a     4.02079
_cell_length_b     6.08614
_cell_length_c     6.35970
_cell_angle_alpha  84.00552
_cell_angle_beta   71.57235
_cell_angle_gamma  70.71158
_cell_volume       139.36097
_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
  Mn1 Mn 0.33863 0.49999 0.82274 1.00000
  Mn2 Mn 0.66137 0.50001 0.17726 1.00000
  Pd1 Pd 0.99024 0.17796 0.84156 1.00000
  Pd2 Pd 0.33180 0.17794 0.15845 1.00000
  Pd3 Pd 0.66820 0.82206 0.84155 1.00000
  Pd4 Pd 0.33191 0.83615 0.50002 1.00000
  Pd5 Pd 0.66809 0.16385 0.49998 1.00000
  Pd6 Pd 0.00976 0.82204 0.15844 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
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