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Mn(Pd2Au)2

Alexandria ALEX

Alex-ID: agm005841389 · Space group: P1 (#1)

Basic Information

Formula
Mn(Pd2Au)2
Alex-ID
agm005841389
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.56
ų
Cell a
5.6573
Å
Cell b
8.3253
Å
Cell c
6.3722
Å
α angle
107.51
°
β angle
103.17
°
γ angle
118.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Pd2Au)2
Mn
2.00 · 14.3%
Pd
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-75.0456
eV
Raw total energy
-75.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.7807
Total magnetisation
9.5779
μB

Additional Information

Prototype ID

AB2C4_1108_spg1

Decomposition

Mn(Pd3Au)2 MnPd3Au2

Computed at

2023-10-14 00:38:04

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: agm005841389).

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 agm005841389
data_agm005841389
_cell_length_a     5.65733
_cell_length_b     8.32527
_cell_length_c     6.37217
_cell_angle_alpha  107.51011
_cell_angle_beta   103.17241
_cell_angle_gamma  118.77442
_cell_volume       224.55559
_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 0.24962 0.68719 0.46118 1.00000
  Mn2 Mn 0.86360 0.99742 0.91220 1.00000
  Pd1 Pd 0.62542 0.11237 0.60821 1.00000
  Pd2 Pd 0.48256 0.56619 0.74724 1.00000
  Pd3 Pd 0.41170 0.26629 0.32124 1.00000
  Pd4 Pd 0.91370 0.26979 0.32150 1.00000
  Pd5 Pd 0.97683 0.55066 0.74488 1.00000
  Pd6 Pd 0.05271 0.83856 0.17568 1.00000
  Pd7 Pd 0.19328 0.40957 0.03659 1.00000
  Pd8 Pd 0.34235 0.97678 0.88704 1.00000
  Au1 Au 0.76191 0.69895 0.47032 1.00000
  Au2 Au 0.13268 0.12887 0.60700 1.00000
  Au3 Au 0.69771 0.40974 0.03392 1.00000
  Au4 Au 0.54593 0.83764 0.17301 1.00000
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