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MnPdAu6

Alexandria ALEX

Alex-ID: agm005750419 · Space group: C2/m (#12)

Basic Information

Formula
MnPdAu6
Alex-ID
agm005750419
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.43
ų
Cell a
4.1069
Å
Cell b
5.0258
Å
Cell c
7.6772
Å
α angle
77.82
°
β angle
74.49
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPdAu6
Mn
1.00 · 12.5%
Pd
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.0741
eV/atom
Corrected total energy
-34.6196
eV
Raw total energy
-34.6196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
3.0243
Total magnetisation
4.2981
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

PdAu17 MnPd2Au5 MnAu4

Computed at

2023-07-24 23:44:49.274644

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: agm005750419).

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 agm005750419
data_agm005750419
_cell_length_a     4.10688
_cell_length_b     5.02584
_cell_length_c     7.67715
_cell_angle_alpha  77.82023
_cell_angle_beta   74.48607
_cell_angle_gamma  65.88448
_cell_volume       138.42605
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.24780 0.87736 0.62706 1.00000
  Au2 Au 0.49978 0.24794 0.75252 1.00000
  Au3 Au 0.25151 0.37300 0.12397 1.00000
  Au4 Au 0.50022 0.75206 0.24748 1.00000
  Au5 Au 0.75220 0.12264 0.37294 1.00000
  Au6 Au 0.74849 0.62700 0.87603 1.00000
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