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Mn(Pd4Au)2

Alexandria ALEX

Alex-ID: agm014657495 · Space group: P-1 (#2)

Basic Information

Formula
Mn(Pd4Au)2
Alex-ID
agm014657495
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.43
ų
Cell a
4.8645
Å
Cell b
6.3013
Å
Cell c
6.3133
Å
α angle
107.63
°
β angle
104.92
°
γ angle
97.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Pd4Au)2
Mn
1.00 · 9.1%
Pd
8.00 · 72.7%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.1114
eV/atom
Corrected total energy
-58.4927
eV
Raw total energy
-58.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
16.4292
Total magnetisation
5.4612
μB

Additional Information

Prototype ID

AB2C8_21_spg8

Decomposition

Mn(Pd3Au)2 MnPd11 Pd3Au

Computed at

2024-11-02 02:12:05.657605

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: agm014657495).

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 agm014657495
data_agm014657495
_cell_length_a     4.86450
_cell_length_b     6.30132
_cell_length_c     6.31333
_cell_angle_alpha  107.63033
_cell_angle_beta   104.92206
_cell_angle_gamma  97.69627
_cell_volume       173.42915
_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 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.13897 0.72745 0.55175 1.00000
  Pd2 Pd 0.22543 0.55060 0.90954 1.00000
  Pd3 Pd 0.95527 0.08982 0.82258 1.00000
  Pd4 Pd 0.31807 0.36028 0.26715 1.00000
  Pd5 Pd 0.04473 0.91018 0.17742 1.00000
  Pd6 Pd 0.77457 0.44940 0.09046 1.00000
  Pd7 Pd 0.86103 0.27255 0.44825 1.00000
  Pd8 Pd 0.68193 0.63972 0.73285 1.00000
  Au1 Au 0.59286 0.81517 0.36176 1.00000
  Au2 Au 0.40714 0.18483 0.63824 1.00000
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