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Mn2Pd7Au3

Alexandria ALEX

Alex-ID: agm005605249 · Space group: Fmmm (#69)

Basic Information

Formula
Mn2Pd7Au3
Alex-ID
agm005605249
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
190.70
ų
Cell a
4.8425
Å
Cell b
4.8430
Å
Cell c
9.0152
Å
α angle
100.79
°
β angle
100.78
°
γ angle
107.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd7Au3
Mn
2.00 · 16.7%
Pd
7.00 · 58.3%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.1777
eV/atom
Corrected total energy
-66.6539
eV
Raw total energy
-66.6539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
7.6596
Total magnetisation
9.4970
μB

Additional Information

Prototype ID

A2B3C7_197_spg69

Decomposition

Mn(Pd3Au)2 MnPd2Au MnPd3Au2

Computed at

2023-06-13 12:02:12.828760

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: agm005605249).

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 agm005605249
data_agm005605249
_cell_length_a     4.84254
_cell_length_b     4.84302
_cell_length_c     9.01524
_cell_angle_alpha  100.78822
_cell_angle_beta   100.77752
_cell_angle_gamma  107.94415
_cell_volume       190.69899
_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 0.66714 0.66714 0.33447 1.00000
  Mn2 Mn 0.33286 0.33286 0.66553 1.00000
  Pd1 Pd 0.75004 0.24997 0.49999 1.00000
  Pd2 Pd 0.24996 0.75003 0.50001 1.00000
  Pd3 Pd 0.08507 0.58467 0.16965 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.91493 0.41533 0.83035 1.00000
  Pd6 Pd 0.41534 0.91494 0.83034 1.00000
  Pd7 Pd 0.58466 0.08506 0.16966 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.16684 0.16684 0.33427 1.00000
  Au3 Au 0.83316 0.83316 0.66573 1.00000
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