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MnPd2Au3

Alexandria ALEX

Alex-ID: agm017003111 · Space group: P2_1/m (#11)

Basic Information

Formula
MnPd2Au3
Alex-ID
agm017003111
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
198.81
ų
Cell a
5.7026
Å
Cell b
4.0185
Å
Cell c
8.6756
Å
α angle
90.00
°
β angle
89.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPd2Au3
Mn
2.00 · 16.7%
Pd
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.1638
eV/atom
Corrected total energy
-60.7401
eV
Raw total energy
-60.7401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
4.0834
Total magnetisation
9.0461
μB

Additional Information

Prototype ID

AB2C3_858_spg11

Decomposition

PdAu2 Mn2(PdAu)3 MnPd2Au5

Computed at

2025-03-29 13:29:28

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: agm017003111).

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 agm017003111
data_agm017003111
_cell_length_a     5.70265
_cell_length_b     4.01850
_cell_length_c     8.67563
_cell_angle_alpha  90.00000
_cell_angle_beta   89.94488
_cell_angle_gamma  90.00000
_cell_volume       198.81114
_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 0.88043 0.25000 0.74455 1.00000
  Mn2 Mn 0.11957 0.75000 0.25545 1.00000
  Pd1 Pd 0.36614 0.25000 0.08907 1.00000
  Pd2 Pd 0.63386 0.75000 0.91093 1.00000
  Pd3 Pd 0.12335 0.75000 0.58488 1.00000
  Pd4 Pd 0.87665 0.25000 0.41512 1.00000
  Au1 Au 0.12719 0.75000 0.91828 1.00000
  Au2 Au 0.87281 0.25000 0.08172 1.00000
  Au3 Au 0.62352 0.75000 0.24632 1.00000
  Au4 Au 0.37648 0.25000 0.75368 1.00000
  Au5 Au 0.36601 0.25000 0.41371 1.00000
  Au6 Au 0.63399 0.75000 0.58629 1.00000
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