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MnPdAu2

Alexandria ALEX

Alex-ID: agm014262222 · Space group: I4/mmm (#139)

Basic Information

Formula
MnPdAu2
Alex-ID
agm014262222
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.73
ų
Cell a
8.5358
Å
Cell b
8.5358
Å
Cell c
8.5358
Å
α angle
152.46
°
β angle
152.46
°
γ angle
39.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPdAu2
Mn
2.00 · 25.0%
Pd
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.1555
eV/atom
Corrected total energy
-43.0779
eV
Raw total energy
-43.0779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
2.6462
Total magnetisation
8.9238
μB

Additional Information

Prototype ID

ABC2_9550_spg2

Decomposition

Mn2(PdAu)3 MnAu4 MnAu2

Computed at

2025-02-27 11:44:22

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: agm014262222).

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 agm014262222
data_agm014262222
_cell_length_a     8.53584
_cell_length_b     8.53584
_cell_length_c     8.53584
_cell_angle_alpha  152.45852
_cell_angle_beta   152.45852
_cell_angle_gamma  39.34408
_cell_volume       132.73095
_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 0.36448 0.36448 0.00000 1.00000
  Mn2 Mn 0.63552 0.63552 0.00000 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.87210 0.87210 0.00000 1.00000
  Au2 Au 0.12790 0.12790 0.00000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
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