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Mn2Al4Pd

Alexandria ALEX

Alex-ID: agm012818633 · Space group: R-3m (#166)

Basic Information

Formula
Mn2Al4Pd
Alex-ID
agm012818633
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.61
ų
Cell a
7.1788
Å
Cell b
7.1788
Å
Cell c
7.1788
Å
α angle
34.45
°
β angle
34.45
°
γ angle
34.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Al4Pd
Mn
2.00 · 28.6%
Al
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
-0.2506
eV/atom
Corrected total energy
-40.2681
eV
Raw total energy
-40.2681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5119
Total magnetisation
4.7784
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

MnAl Mn4Al11 AlPd

Computed at

2024-05-28 06:41:05.993805

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: agm012818633).

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 agm012818633
data_agm012818633
_cell_length_a     7.17877
_cell_length_b     7.17877
_cell_length_c     7.17877
_cell_angle_alpha  34.45025
_cell_angle_beta   34.45025
_cell_angle_gamma  34.45025
_cell_volume       105.60801
_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 0.74554 0.74554 0.74554 1.00000
  Mn2 Mn 0.25446 0.25446 0.25446 1.00000
  Al1 Al 0.86965 0.86965 0.86965 1.00000
  Al2 Al 0.13035 0.13035 0.13035 1.00000
  Al3 Al 0.61562 0.61562 0.61562 1.00000
  Al4 Al 0.38438 0.38438 0.38438 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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