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Mn2Pd3Au4

Alexandria ALEX

Alex-ID: agm005654861 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Pd3Au4
Alex-ID
agm005654861
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.60
ų
Cell a
4.0317
Å
Cell b
4.9726
Å
Cell c
8.4811
Å
α angle
73.56
°
β angle
76.25
°
γ angle
66.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd3Au4
Mn
2.00 · 22.2%
Pd
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.1732
eV/atom
Corrected total energy
-48.5854
eV
Raw total energy
-48.5854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
4.0815
Total magnetisation
8.8262
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Mn2(PdAu)3 MnPd2Au5 MnAu4

Computed at

2023-06-27 10:31:24.522165

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: agm005654861).

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 agm005654861
data_agm005654861
_cell_length_a     4.03168
_cell_length_b     4.97263
_cell_length_c     8.48114
_cell_angle_alpha  73.55881
_cell_angle_beta   76.25005
_cell_angle_gamma  66.08462
_cell_volume       147.60370
_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 0.32980 0.11058 0.22981 1.00000
  Mn2 Mn 0.67020 0.88942 0.77019 1.00000
  Pd1 Pd 0.33158 0.77981 0.55703 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66842 0.22019 0.44297 1.00000
  Au1 Au 0.66593 0.55852 0.10961 1.00000
  Au2 Au 0.00302 0.32663 0.66732 1.00000
  Au3 Au 0.99698 0.67337 0.33268 1.00000
  Au4 Au 0.33407 0.44148 0.89039 1.00000
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