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Mn2Pd4Au5

Alexandria ALEX

Alex-ID: agm005684175 · Space group: Immm (#71)

Basic Information

Formula
Mn2Pd4Au5
Alex-ID
agm005684175
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.96
ų
Cell a
4.6376
Å
Cell b
6.9956
Å
Cell c
6.9956
Å
α angle
68.07
°
β angle
70.64
°
γ angle
70.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd4Au5
Mn
2.00 · 18.2%
Pd
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
0.0524
eV/atom
Corrected total energy
-54.9213
eV
Raw total energy
-54.9213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
3.0967
Total magnetisation
9.1970
μB

Additional Information

Prototype ID

A2B4C5_160_spg71

Decomposition

PdAu2 Mn2(PdAu)3

Computed at

2023-06-22 03:48:05.581707

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: agm005684175).

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 agm005684175
data_agm005684175
_cell_length_a     4.63761
_cell_length_b     6.99562
_cell_length_c     6.99562
_cell_angle_alpha  68.07043
_cell_angle_beta   70.64144
_cell_angle_gamma  70.64143
_cell_volume       192.96009
_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 0.86369 0.13630 0.13630 1.00000
  Mn2 Mn 0.13631 0.86370 0.86370 1.00000
  Pd1 Pd 0.37504 0.62497 0.62497 1.00000
  Pd2 Pd 1.00000 0.29496 0.70504 1.00000
  Pd3 Pd 0.62496 0.37503 0.37503 1.00000
  Pd4 Pd 0.00000 0.70504 0.29496 1.00000
  Au1 Au 0.73727 0.59340 0.93207 1.00000
  Au2 Au 0.26273 0.40660 0.06793 1.00000
  Au3 Au 0.73727 0.93207 0.59340 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.26273 0.06793 0.40660 1.00000
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