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Mn3(PdAu2)2

Alexandria ALEX

Alex-ID: agm005686649 · Space group: C2/c (#15)

Basic Information

Formula
Mn3(PdAu2)2
Alex-ID
agm005686649
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
297.26
ų
Cell a
4.8684
Å
Cell b
8.0528
Å
Cell c
8.0528
Å
α angle
72.35
°
β angle
82.85
°
γ angle
82.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(PdAu2)2
Mn
6.00 · 33.3%
Pd
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.1289
eV/atom
Corrected total energy
-104.3279
eV
Raw total energy
-104.3279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
5.2889
Total magnetisation
25.7757
μB

Additional Information

Prototype ID

A2B3C4_573_spg15

Decomposition

Mn2(PdAu)3 Mn MnAu2

Computed at

2023-06-27 10:34:24.990043

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: agm005686649).

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 agm005686649
data_agm005686649
_cell_length_a     4.86839
_cell_length_b     8.05283
_cell_length_c     8.05284
_cell_angle_alpha  72.35490
_cell_angle_beta   82.85250
_cell_angle_gamma  82.85259
_cell_volume       297.25718
_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 0.07996 0.96046 0.70388 1.00000
  Mn2 Mn 0.42004 0.29612 0.03954 1.00000
  Mn3 Mn 0.92004 0.03954 0.29612 1.00000
  Mn4 Mn 0.57996 0.70388 0.96046 1.00000
  Mn5 Mn 0.25000 0.38350 0.61650 1.00000
  Mn6 Mn 0.75000 0.61650 0.38350 1.00000
  Pd1 Pd 0.18478 0.73522 0.48425 1.00000
  Pd2 Pd 0.31522 0.51576 0.26478 1.00000
  Pd3 Pd 0.81522 0.26478 0.51575 1.00000
  Pd4 Pd 0.68478 0.48424 0.73522 1.00000
  Au1 Au 0.52368 0.07337 0.81490 1.00000
  Au2 Au 0.97632 0.18510 0.92663 1.00000
  Au3 Au 0.47632 0.92663 0.18510 1.00000
  Au4 Au 0.02368 0.81490 0.07337 1.00000
  Au5 Au 0.63902 0.84379 0.59989 1.00000
  Au6 Au 0.86098 0.40011 0.15621 1.00000
  Au7 Au 0.36098 0.15621 0.40011 1.00000
  Au8 Au 0.13902 0.59989 0.84379 1.00000
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