Mn4Pd3Au8

Alexandria ALEX

Alex-ID: agm005704261 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula

Mn4Pd3Au8

Alex-ID

agm005704261

Elements

Sites

Space group

Pm-3m (#221)

Crystal system

cubic

Volume

517.01

Å³

Cell a

9.0089

Cell b

9.0089

Cell c

9.0089

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn4Pd3Au8

8.00 · 26.7%

6.00 · 20.0%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0882

eV/atom

Formation energy

-0.0815

eV/atom

Corrected total energy

-159.3953

Raw total energy

-159.3953

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.7622

Total magnetisation

34.2094

μB

Additional Information

Prototype ID

A3B4C8_74_spg221

Decomposition

Mn2(PdAu)3 MnAu4 MnAu2

Computed at

2023-06-29 18:25:13.687893

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: agm005704261).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005704261
data_agm005704261
_cell_length_a     9.00887
_cell_length_b     9.00887
_cell_length_c     9.00887
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       517.00724
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.00000 0.00000 1.00000
  Mn5 Mn 0.00000 0.50000 0.50000 1.00000
  Mn6 Mn 0.50000 0.00000 0.50000 1.00000
  Mn7 Mn 0.00000 0.50000 0.00000 1.00000
  Mn8 Mn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.74997 0.74997 0.25003 1.00000
  Pd2 Pd 0.25003 0.25003 0.74997 1.00000
  Pd3 Pd 0.74997 0.25003 0.25003 1.00000
  Pd4 Pd 0.25003 0.74997 0.74997 1.00000
  Pd5 Pd 0.74997 0.25003 0.74997 1.00000
  Pd6 Pd 0.25003 0.74997 0.25003 1.00000
  Au1 Au 0.60728 0.13091 0.13091 1.00000
  Au2 Au 0.39272 0.86909 0.86909 1.00000
  Au3 Au 0.13091 0.13091 0.60728 1.00000
  Au4 Au 0.13091 0.13091 0.13091 1.00000
  Au5 Au 0.86909 0.86909 0.39272 1.00000
  Au6 Au 0.86909 0.86909 0.86909 1.00000
  Au7 Au 0.13091 0.60728 0.13091 1.00000
  Au8 Au 0.86909 0.39272 0.86909 1.00000
  Au9 Au 0.89296 0.36901 0.36901 1.00000
  Au10 Au 0.10704 0.63099 0.63099 1.00000
  Au11 Au 0.36901 0.36901 0.89296 1.00000
  Au12 Au 0.36901 0.36901 0.36901 1.00000
  Au13 Au 0.63099 0.63099 0.10704 1.00000
  Au14 Au 0.63099 0.63099 0.63099 1.00000
  Au15 Au 0.36901 0.89296 0.36901 1.00000
  Au16 Au 0.63099 0.10704 0.63099 1.00000

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