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MnPd4Au3

Alexandria ALEX

Alex-ID: agm047476875 · Space group: Pmmm (#47)

Basic Information

Formula
MnPd4Au3
Alex-ID
agm047476875
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
129.79
ų
Cell a
3.9056
Å
Cell b
4.0631
Å
Cell c
8.1790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPd4Au3
Mn
1.00 · 12.5%
Pd
4.00 · 50.0%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.1613
eV/atom
Corrected total energy
-41.0635
eV
Raw total energy
-41.0635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
5.9600
Total magnetisation
4.4875
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

PdAu MnPd3Au2

Computed at

2024-12-11 02:05:35

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: agm047476875).

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 agm047476875
data_agm047476875
_cell_length_a     3.90560
_cell_length_b     4.06310
_cell_length_c     8.17898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.79112
_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 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.25965 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  Pd4 Pd 0.00000 0.00000 0.74035 1.00000
  Au1 Au 0.50000 0.50000 0.74407 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.25593 1.00000
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